CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185129_s0 (99791)

Formula C₄₈H₇₄O₂₁

MW 987.1

InChIKey TUWSRZTXXLFKKO-GGCBXABMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 69

Number_Rings 8

Number_Bonds 150

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 21

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP 0.59

logP -1.0026

PSA 338.35

MR 235.289

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -926.27317

PM7_Total_Energy_ev -13096.55823

PM7_Electronic_Energy_ev -179611.38851

PM7_Dipole_Debye 5.42789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 792.7

PM7_COSMO_Volue_cubic_ang 1139.14

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.3692375638101444

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-11-methoxycarbonyl-4,6~{a},6~{b},11,14~{b}-pentamethyl-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C(=O)OC)C

Canonical_SMILES OC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@@](C[C@@H]3C3=CC[C@@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@H]([C@]2(C)CO)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O)(C)C(=O)OC)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60)/f/h59H

InChI_3D 1S/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,38-,39-,40+,43-,44+,45-,46-,47-,48-/m1/s1

AuxInfo 1/1/N:42,43,45,41,44,46,1,6,7,8,14,13,12,9,11,10,15,47,16,48,2,17,22,31,20,19,21,24,27,25,28,29,23,30,26,18,3,32,34,33,5,4,37,38,40,35,39,36,64,65,56,58,60,59,61,62,57,63,49,55,51,50,67,52,54,68,69,53,66/E:(59,60)/F:42,43,45,41,44,46,1,6,7,8,14,13,12,9,11,10,15,47,16,48,2,17,22,31,20,19,21,24,27,25,28,29,23,30,26,18,3,32,34,33,5,4,37,38,40,35,39,36,64,65,56,58,60,59,61,62,57,63,55,49,51,50,67,52,54,68,69,53,66/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;s9;;s11;s7;s8;;;s2s15;s3;s6;s7;s8;s16;s18;s22;;s23;s25;s24;s25;s26;s27;s28;s30;s29;s2s9;s4s10s11s17;s5s12s15;s14s19s20;s13s19s35;s20s21;s35;s37;s38;s39;s40;;s31;s40;d3;d4;d5;s16s32;s18s33;s31s34;s3;s22;s23;s24;s25;s27;s28;s29;s30;s47;s48;s4s34;s5s46;s21s33;s26s32;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:8.7265,.6416,0;9.6059,1.1385,0;3.0731,5.6461,0;12.9049,1.9653,0;12.4397,-2.2896,0;7.8541,1.1538,0;7.8906,4.1976,0;5.2604,2.6989,0;10.515,2.6611,0;11.3931,2.1347,0;12.2566,.5888,0;12.2376,-.4336,0;8.7615,3.6788,0;6.1249,2.1937,0;10.4661,-.404,0;-.8675,1.5027,0;10.4807,.6165,0;2.431,4.8794,0;7.8622,2.1732,0;7.0051,3.6927,0;5.266,3.708,0;-.8675,.4975,0;1.559,4.3794,0;;15.4302,4.0277,0;1.5589,3.3794,0;15.7646,3.0853,0;.8675,.4975,0;14.4478,4.2151,0;2.422,2.8743,0;15.11,2.3224,0;.8675,1.5027,0;3.294,3.3743,0;13.7933,3.4522,0;9.6187,2.1539,0;11.3765,1.113,0;11.3402,-.9282,0;6.9946,2.6875,0;8.7478,2.6671,0;6.1411,4.2023,0;8.7474,1.6632,0;10.1918,-2.2487,0;7.8661,3.1779,0;10.273,3.525,0;5.5056,4.9743,0;14.0559,-2.9125,0;16.6176,1.4337,0;7.2784,5.5323,0;4.058,5.4734,0;13.7634,1.4524,0;12.0801,-3.2227,0;0,2.0104,0;3.303,4.3794,0;14.121,2.502,0;2.7301,6.5855,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.1236,-1.3417,0;15.4511,5.7776,0;17.288,3.9465,0;1.8525,.6702,0;12.9429,5.1082,0;3.5416,1.5293,0;17.479,.9259,0;7.9283,6.2923,0;12.9199,2.9652,0;13.4276,-2.1345,0;4.28,3.5412,0;1.2132,2.441,0;8.7224,.1416,0;7.6796,.6852,0;7.3624,1.2444,0;7.5723,4.5832,0;8.2161,4.5771,0;5.0868,2.23,0;4.7684,2.7884,0;10.1979,3.0477,0;10.8416,3.0396,0;11.5718,2.6017,0;11.884,2.0399,0;12.4348,1.056,0;12.7475,.4937,0;12.7316,-.3561,0;12.3995,-.9067,0;8.9389,4.1463,0;9.2527,3.5853,0;6.4438,1.8086,0;5.8013,1.8126,0;10.2876,-.8711,0;9.975,-.3098,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.4886,1.1164,0;2.11,5.2628,0;7.4267,1.9274,0;6.5697,3.447,0;5.0989,4.1792,0;-1.36,.5838,0;1.3889,4.8496,0;-.321,-.3833,0;15.9234,4.1096,0;1.0667,3.4672,0;16.0821,2.699,0;1.0376,.0273,0;14.6249,4.6827,0;2.0988,2.4928,0;14.9357,1.8538,0;1.3597,1.4149,0;3.4627,2.9036,0;13.4769,3.8394,0;8.9927,1.2275,0;8.502,2.0989,0;8.3117,1.4179,0;9.8145,-1.9206,0;10.5691,-2.5768,0;9.8637,-2.626,0;7.6208,3.6137,0;8.1113,2.7422,0;8.3018,3.4232,0;10.0279,3.9608,0;10.5182,3.0892,0;10.7088,3.7701,0;5.1195,4.6565,0;5.8916,5.2921,0;5.1878,5.3603,0;13.6669,-3.2266,0;14.37,-3.3015,0;14.4449,-2.5983,0;16.8715,1.8645,0;16.3637,1.003,0;6.8984,5.8572,0;7.6584,5.2074,0;3.0511,6.9688,0;-1.9551,-1.2359,0;-.4857,4.4607,0;.9521,-1.8113,0;15.8871,6.0224,0;17.7187,3.6926,0;2.1735,.2869,0;12.9489,5.6081,0;3.3688,1.0601,0;17.9143,1.172,0;7.7617,6.7637,0;

Duplicates ChEBI185129_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185129_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185129_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185129_s0.sdf

Formula	C₄₈H₇₄O₂₁
MW	987.1
InChIKey	TUWSRZTXXLFKKO-GGCBXABMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	69
Number_Rings	8
Number_Bonds	150
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	21
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	0.59
logP	-1.0026
PSA	338.35
MR	235.289
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-926.27317
PM7_Total_Energy_ev	-13096.55823
PM7_Electronic_Energy_ev	-179611.38851
PM7_Dipole_Debye	5.42789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	792.7
PM7_COSMO_Volue_cubic_ang	1139.14
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.3692375638101444
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-11-methoxycarbonyl-4,6~{a},6~{b},11,14~{b}-pentamethyl-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C(=O)OC)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@@](C[C@@H]3C3=CC[C@@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@H]([C@]2(C)CO)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O)(C)C(=O)OC)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60)/f/h59H
InChI_3D	1S/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,38-,39-,40+,43-,44+,45-,46-,47-,48-/m1/s1
AuxInfo	1/1/N:42,43,45,41,44,46,1,6,7,8,14,13,12,9,11,10,15,47,16,48,2,17,22,31,20,19,21,24,27,25,28,29,23,30,26,18,3,32,34,33,5,4,37,38,40,35,39,36,64,65,56,58,60,59,61,62,57,63,49,55,51,50,67,52,54,68,69,53,66/E:(59,60)/F:42,43,45,41,44,46,1,6,7,8,14,13,12,9,11,10,15,47,16,48,2,17,22,31,20,19,21,24,27,25,28,29,23,30,26,18,3,32,34,33,5,4,37,38,40,35,39,36,64,65,56,58,60,59,61,62,57,63,55,49,51,50,67,52,54,68,69,53,66/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;s9;;s11;s7;s8;;;s2s15;s3;s6;s7;s8;s16;s18;s22;;s23;s25;s24;s25;s26;s27;s28;s30;s29;s2s9;s4s10s11s17;s5s12s15;s14s19s20;s13s19s35;s20s21;s35;s37;s38;s39;s40;;s31;s40;d3;d4;d5;s16s32;s18s33;s31s34;s3;s22;s23;s24;s25;s27;s28;s29;s30;s47;s48;s4s34;s5s46;s21s33;s26s32;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:8.7265,.6416,0;9.6059,1.1385,0;3.0731,5.6461,0;12.9049,1.9653,0;12.4397,-2.2896,0;7.8541,1.1538,0;7.8906,4.1976,0;5.2604,2.6989,0;10.515,2.6611,0;11.3931,2.1347,0;12.2566,.5888,0;12.2376,-.4336,0;8.7615,3.6788,0;6.1249,2.1937,0;10.4661,-.404,0;-.8675,1.5027,0;10.4807,.6165,0;2.431,4.8794,0;7.8622,2.1732,0;7.0051,3.6927,0;5.266,3.708,0;-.8675,.4975,0;1.559,4.3794,0;;15.4302,4.0277,0;1.5589,3.3794,0;15.7646,3.0853,0;.8675,.4975,0;14.4478,4.2151,0;2.422,2.8743,0;15.11,2.3224,0;.8675,1.5027,0;3.294,3.3743,0;13.7933,3.4522,0;9.6187,2.1539,0;11.3765,1.113,0;11.3402,-.9282,0;6.9946,2.6875,0;8.7478,2.6671,0;6.1411,4.2023,0;8.7474,1.6632,0;10.1918,-2.2487,0;7.8661,3.1779,0;10.273,3.525,0;5.5056,4.9743,0;14.0559,-2.9125,0;16.6176,1.4337,0;7.2784,5.5323,0;4.058,5.4734,0;13.7634,1.4524,0;12.0801,-3.2227,0;0,2.0104,0;3.303,4.3794,0;14.121,2.502,0;2.7301,6.5855,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.1236,-1.3417,0;15.4511,5.7776,0;17.288,3.9465,0;1.8525,.6702,0;12.9429,5.1082,0;3.5416,1.5293,0;17.479,.9259,0;7.9283,6.2923,0;12.9199,2.9652,0;13.4276,-2.1345,0;4.28,3.5412,0;1.2132,2.441,0;8.7224,.1416,0;7.6796,.6852,0;7.3624,1.2444,0;7.5723,4.5832,0;8.2161,4.5771,0;5.0868,2.23,0;4.7684,2.7884,0;10.1979,3.0477,0;10.8416,3.0396,0;11.5718,2.6017,0;11.884,2.0399,0;12.4348,1.056,0;12.7475,.4937,0;12.7316,-.3561,0;12.3995,-.9067,0;8.9389,4.1463,0;9.2527,3.5853,0;6.4438,1.8086,0;5.8013,1.8126,0;10.2876,-.8711,0;9.975,-.3098,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.4886,1.1164,0;2.11,5.2628,0;7.4267,1.9274,0;6.5697,3.447,0;5.0989,4.1792,0;-1.36,.5838,0;1.3889,4.8496,0;-.321,-.3833,0;15.9234,4.1096,0;1.0667,3.4672,0;16.0821,2.699,0;1.0376,.0273,0;14.6249,4.6827,0;2.0988,2.4928,0;14.9357,1.8538,0;1.3597,1.4149,0;3.4627,2.9036,0;13.4769,3.8394,0;8.9927,1.2275,0;8.502,2.0989,0;8.3117,1.4179,0;9.8145,-1.9206,0;10.5691,-2.5768,0;9.8637,-2.626,0;7.6208,3.6137,0;8.1113,2.7422,0;8.3018,3.4232,0;10.0279,3.9608,0;10.5182,3.0892,0;10.7088,3.7701,0;5.1195,4.6565,0;5.8916,5.2921,0;5.1878,5.3603,0;13.6669,-3.2266,0;14.37,-3.3015,0;14.4449,-2.5983,0;16.8715,1.8645,0;16.3637,1.003,0;6.8984,5.8572,0;7.6584,5.2074,0;3.0511,6.9688,0;-1.9551,-1.2359,0;-.4857,4.4607,0;.9521,-1.8113,0;15.8871,6.0224,0;17.7187,3.6926,0;2.1735,.2869,0;12.9489,5.6081,0;3.3688,1.0601,0;17.9143,1.172,0;7.7617,6.7637,0;
Duplicates	ChEBI185129_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185129_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185129_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185129_s0.sdf