CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184105_s0 (98838)

Formula C₄₈H₇₂O₁₈

MW 937.09

InChIKey WDQWPGLHLXQCEK-IOTDILELNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 145

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 18

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 3.93

logP 3.0744

PSA 288.66

MR 232.226

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -771.24539

PM7_Total_Energy_ev -12183.04751

PM7_Electronic_Energy_ev -169384.65698

PM7_Dipole_Debye 6.65413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 774.12

PM7_COSMO_Volue_cubic_ang 1111.53

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.3778212003651302

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-9-[[(2~{R})-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C)C)OC8CC(=O)C(=C(O8)C)O)(C)C

Canonical_SMILES OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C[C@@H]1O[C@H]1CC(=O)C(=C(O1)C)O)(C)C)C)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)/f/h57,59H

InChI_3D 1S/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)/t23-,25-,26+,27-,28+,29+,31+,32-,33-,34+,35+,36-,37-,38+,41-,42+,44+,45+,46-,47-,48-/m1/s1

AuxInfo 1/1/N:40,45,46,42,43,47,41,44,1,8,10,11,14,13,15,12,9,16,17,48,4,3,18,5,22,21,23,24,31,2,27,25,26,28,29,19,20,30,6,7,32,33,38,35,36,39,34,37,63,49,55,60,58,59,61,62,50,56,51,57,52,65,64,53,54,66/E:(2,3)(57,58)(59,60)/F:40,45,46,42,43,47,41,44,1,8,10,11,14,13,15,12,9,16,17,48,4,3,18,5,22,21,23,24,31,2,27,25,26,28,29,19,20,30,6,7,32,33,38,35,36,39,34,37,63,49,55,60,58,59,61,62,56,50,57,51,52,65,64,53,54,66/E:(2,3)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;s1;s5;;;;s10;s11;s12;;;s3s16;s6;s7;s8;s10;s11;s17;s19;s20;s25;s26;s27;s28;s9;s29;s30;s3s12;s15s18s24;s14s21s22;s13s21s34;s16s17;s22s23;s4;s34;s35;s36;s37;s38;s38;s39;s39;d5;d6;d7;s4s31;s19s32;s20s33;s2;s6;s7;s25;s26;s27;s28;s29;s48;s23s33;s24s31;s30s32;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:5.3487,4.0703,0;-.8675,.4975,0;4.475,3.5635,0;-.8675,1.5027,0;;14.5365,-1.7174,0;13.1892,5.0187,0;6.2268,3.5681,0;.8675,.4975,0;6.2248,.524,0;8.8379,2.0524,0;3.5832,2.0307,0;5.348,1.0329,0;7.9677,2.5477,0;2.6992,2.5471,0;3.5974,5.0962,0;1.8256,5.1057,0;3.5943,4.0755,0;13.6673,-2.2118,0;12.5882,3.3751,0;6.2303,2.5486,0;7.1045,1.0389,0;8.8437,1.0433,0;1.8182,4.0831,0;13.0193,-2.9802,0;13.5782,3.201,0;12.0354,-2.8013,0;13.918,2.2605,0;11.693,-1.8617,0;13.2778,1.4922,0;.8675,1.5027,0;12.341,-1.0933,0;12.2878,1.6663,0;4.4737,2.548,0;2.7042,3.5689,0;7.1036,2.0442,0;5.3504,2.0447,0;2.7174,5.6104,0;7.9742,.5392,0;-2.3856,2.3732,0;5.3394,3.0485,0;2.7084,4.5689,0;7.9709,1.5463,0;6.2149,1.5422,0;1.6025,6.9593,0;3.8507,6.9438,0;9.1017,-.7992,0;6.852,-.8037,0;0,-1,0;14.543,-.7174,0;12.5475,5.7857,0;0,2.0104,0;13.3315,-1.2645,0;11.938,2.6086,0;-1.7328,-.0038,0;15.3993,-2.2229,0;14.1743,5.1908,0;12.4135,-4.6221,0;15.3021,3.5024,0;10.3115,-3.1026,0;14.5619,1.4954,0;10.5701,-.5194,0;6.2108,-1.571,0;10.5657,1.3548,0;1.2132,2.441,0;12.6817,-.1531,0;5.3471,4.5703,0;6.396,4.0386,0;6.7196,3.483,0;1.36,.5838,0;1.0376,.0273,0;6.5474,.142,0;5.9036,.1408,0;9.0061,2.5232,0;9.3308,1.9684,0;3.9046,1.6477,0;3.2608,1.6485,0;5.176,.5634,0;4.8558,1.1208,0;7.6445,2.9292,0;8.287,2.9325,0;2.5258,2.0781,0;2.2072,2.6364,0;3.7705,5.5653,0;4.0895,5.0075,0;1.3326,5.0226,0;1.6584,5.5769,0;3.592,3.5756,0;13.987,-2.5963,0;12.1561,3.6266,0;6.6629,2.7993,0;7.5372,1.2895,0;9.0162,.574,0;1.3263,4.1727,0;13.4514,-3.2317,0;13.5785,3.701,0;12.0337,-3.3013,0;14.3511,2.5103,0;11.2598,-2.1115,0;13.7114,1.2433,0;1.3597,1.4149,0;11.9081,-.8431,0;12.289,1.1663,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.0891,3.4814,0;5.5897,2.6157,0;5.7723,3.2988,0;2.2084,4.571,0;3.2084,4.5668,0;2.7105,5.0689,0;8.2198,1.9799,0;7.722,1.1127,0;8.4045,1.2974,0;5.9637,1.1099,0;6.4662,1.9745,0;6.6472,1.2909,0;1.2171,6.6408,0;1.9879,7.2778,0;1.284,7.3447,0;3.4698,7.2676,0;4.2317,6.62,0;4.1745,7.3248,0;8.7193,-1.1214,0;9.4841,-.4771,0;9.4238,-1.1816,0;7.2357,-1.1243,0;6.4684,-.4831,0;-1.7321,-.5038,0;15.8339,-1.9757,0;14.346,5.6604,0;12.7332,-5.0065,0;15.4738,3.972,0;10.1398,-3.5722,0;15.0542,1.5829,0;10.7418,-.0499,0;6.3828,-2.0405,0;

Duplicates ChEBI184105_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184105_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184105_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184105_s0.sdf

Formula	C₄₈H₇₂O₁₈
MW	937.09
InChIKey	WDQWPGLHLXQCEK-IOTDILELNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	145
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	18
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	3.93
logP	3.0744
PSA	288.66
MR	232.226
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-771.24539
PM7_Total_Energy_ev	-12183.04751
PM7_Electronic_Energy_ev	-169384.65698
PM7_Dipole_Debye	6.65413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	774.12
PM7_COSMO_Volue_cubic_ang	1111.53
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.3778212003651302
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-9-[[(2~{R})-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C)C)OC8CC(=O)C(=C(O8)C)O)(C)C
Canonical_SMILES	OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C[C@@H]1O[C@H]1CC(=O)C(=C(O1)C)O)(C)C)C)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)/f/h57,59H
InChI_3D	1S/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)/t23-,25-,26+,27-,28+,29+,31+,32-,33-,34+,35+,36-,37-,38+,41-,42+,44+,45+,46-,47-,48-/m1/s1
AuxInfo	1/1/N:40,45,46,42,43,47,41,44,1,8,10,11,14,13,15,12,9,16,17,48,4,3,18,5,22,21,23,24,31,2,27,25,26,28,29,19,20,30,6,7,32,33,38,35,36,39,34,37,63,49,55,60,58,59,61,62,50,56,51,57,52,65,64,53,54,66/E:(2,3)(57,58)(59,60)/F:40,45,46,42,43,47,41,44,1,8,10,11,14,13,15,12,9,16,17,48,4,3,18,5,22,21,23,24,31,2,27,25,26,28,29,19,20,30,6,7,32,33,38,35,36,39,34,37,63,49,55,60,58,59,61,62,56,50,57,51,52,65,64,53,54,66/E:(2,3)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;s1;s5;;;;s10;s11;s12;;;s3s16;s6;s7;s8;s10;s11;s17;s19;s20;s25;s26;s27;s28;s9;s29;s30;s3s12;s15s18s24;s14s21s22;s13s21s34;s16s17;s22s23;s4;s34;s35;s36;s37;s38;s38;s39;s39;d5;d6;d7;s4s31;s19s32;s20s33;s2;s6;s7;s25;s26;s27;s28;s29;s48;s23s33;s24s31;s30s32;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:5.3487,4.0703,0;-.8675,.4975,0;4.475,3.5635,0;-.8675,1.5027,0;;14.5365,-1.7174,0;13.1892,5.0187,0;6.2268,3.5681,0;.8675,.4975,0;6.2248,.524,0;8.8379,2.0524,0;3.5832,2.0307,0;5.348,1.0329,0;7.9677,2.5477,0;2.6992,2.5471,0;3.5974,5.0962,0;1.8256,5.1057,0;3.5943,4.0755,0;13.6673,-2.2118,0;12.5882,3.3751,0;6.2303,2.5486,0;7.1045,1.0389,0;8.8437,1.0433,0;1.8182,4.0831,0;13.0193,-2.9802,0;13.5782,3.201,0;12.0354,-2.8013,0;13.918,2.2605,0;11.693,-1.8617,0;13.2778,1.4922,0;.8675,1.5027,0;12.341,-1.0933,0;12.2878,1.6663,0;4.4737,2.548,0;2.7042,3.5689,0;7.1036,2.0442,0;5.3504,2.0447,0;2.7174,5.6104,0;7.9742,.5392,0;-2.3856,2.3732,0;5.3394,3.0485,0;2.7084,4.5689,0;7.9709,1.5463,0;6.2149,1.5422,0;1.6025,6.9593,0;3.8507,6.9438,0;9.1017,-.7992,0;6.852,-.8037,0;0,-1,0;14.543,-.7174,0;12.5475,5.7857,0;0,2.0104,0;13.3315,-1.2645,0;11.938,2.6086,0;-1.7328,-.0038,0;15.3993,-2.2229,0;14.1743,5.1908,0;12.4135,-4.6221,0;15.3021,3.5024,0;10.3115,-3.1026,0;14.5619,1.4954,0;10.5701,-.5194,0;6.2108,-1.571,0;10.5657,1.3548,0;1.2132,2.441,0;12.6817,-.1531,0;5.3471,4.5703,0;6.396,4.0386,0;6.7196,3.483,0;1.36,.5838,0;1.0376,.0273,0;6.5474,.142,0;5.9036,.1408,0;9.0061,2.5232,0;9.3308,1.9684,0;3.9046,1.6477,0;3.2608,1.6485,0;5.176,.5634,0;4.8558,1.1208,0;7.6445,2.9292,0;8.287,2.9325,0;2.5258,2.0781,0;2.2072,2.6364,0;3.7705,5.5653,0;4.0895,5.0075,0;1.3326,5.0226,0;1.6584,5.5769,0;3.592,3.5756,0;13.987,-2.5963,0;12.1561,3.6266,0;6.6629,2.7993,0;7.5372,1.2895,0;9.0162,.574,0;1.3263,4.1727,0;13.4514,-3.2317,0;13.5785,3.701,0;12.0337,-3.3013,0;14.3511,2.5103,0;11.2598,-2.1115,0;13.7114,1.2433,0;1.3597,1.4149,0;11.9081,-.8431,0;12.289,1.1663,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.0891,3.4814,0;5.5897,2.6157,0;5.7723,3.2988,0;2.2084,4.571,0;3.2084,4.5668,0;2.7105,5.0689,0;8.2198,1.9799,0;7.722,1.1127,0;8.4045,1.2974,0;5.9637,1.1099,0;6.4662,1.9745,0;6.6472,1.2909,0;1.2171,6.6408,0;1.9879,7.2778,0;1.284,7.3447,0;3.4698,7.2676,0;4.2317,6.62,0;4.1745,7.3248,0;8.7193,-1.1214,0;9.4841,-.4771,0;9.4238,-1.1816,0;7.2357,-1.1243,0;6.4684,-.4831,0;-1.7321,-.5038,0;15.8339,-1.9757,0;14.346,5.6604,0;12.7332,-5.0065,0;15.4738,3.972,0;10.1398,-3.5722,0;15.0542,1.5829,0;10.7418,-.0499,0;6.3828,-2.0405,0;
Duplicates	ChEBI184105_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184105_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184105_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184105_s0.sdf