CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180644_s0 (96446)

Formula C₄₁H₆₂O₁₄

MW 778.93

InChIKey OHGFKHHCPIGSKE-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 123

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.71

logP 2.7924

PSA 229.74

MR 196.262

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.06789

PM7_Total_Energy_ev -10007.9717

PM7_Electronic_Energy_ev -132482.14673

PM7_Dipole_Debye 3.81317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 630.59

PM7_COSMO_Volue_cubic_ang 939.36

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 9.439

PM7_Global_Hardness_ev 4.7195

PM7_Global_Softness_ev 0.2118868524208073

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.179875

PM7_Electrophilicity_ev 2.323887302680369

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{S},11~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-14~{b}-formyl-4,4,6~{a},6~{b},8~{a},11-hexamethyl-1,2,3,4~{a},5,6,6~{a},7,8,9,10,13,14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C(=O)O)C)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C=O

Canonical_SMILES O=C[C@@]12CC[C@H](C([C@@H]2CC[C@@]2([C@H]1CC[C@H]1[C@@]2(C)CC[C@@]2(C1=C[C@@](C)(CC2)C(=O)O)C)C)(C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)/t20-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31+,33-,34+,37-,38-,39-,40-,41-/m1/s1

AuxInfo 1/1/N:40,41,37,36,38,39,6,7,8,9,14,13,11,10,12,15,1,16,3,17,2,22,20,19,21,24,23,25,26,18,27,4,28,29,5,35,31,30,33,34,32,42,49,51,50,52,53,43,47,44,48,45,54,46,55/E:(1,2)(48,49)(50,51)/F:40,41,37,36,38,39,6,7,8,9,14,13,11,10,12,15,1,16,3,17,2,22,20,19,21,24,23,25,26,18,27,4,28,29,5,35,31,30,33,34,32,42,49,51,50,52,53,47,43,48,44,45,54,46,55/E:(1,2)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;;s10;;s9;s8;s12;;s2s6;s4;s7;s8;s9;s16;s18;s22;s23;s24;s25;s26;s27;s1s5s10;s2s11s12;s3s13s19s20;s15s17;s14s19s33;s20s21;s30;s31;s33;s34;s35;s35;d3;d4;d5;s16s28;s18s29;s4;s5;s22;s23;s24;s25;s26;s21s29;s27s28;s1;s3;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;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s48;s49;s50;s51;s52;s53;/rC:10.8044,.4715,0;10.1488,-.3107,0;5.1725,.5773,0;3.9001,6.018,0;11.8019,2.0472,0;8.8043,.8162,0;7.8092,.9984,0;5.8482,-1.3299,0;4.836,1.5231,0;12.165,-.6635,0;11.5114,-1.45,0;9.8477,-2.0562,0;5.8206,1.3408,0;6.8466,-1.5061,0;8.839,-1.8811,0;-.8675,1.5027,0;9.1455,-.1344,0;3.2999,4.3742,0;7.1493,.2214,0;5.5077,-.3692,0;4.1811,.7554,0;-.8675,.4975,0;2.4309,4.8794,0;;1.5648,4.3794,0;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.428,2.8742,0;11.8086,.2972,0;10.5026,-1.2719,0;6.1565,.3988,0;8.4918,-.9115,0;7.4971,-.7311,0;4.5207,-.1905,0;13.5305,.6097,0;11.144,-.5047,0;9.476,-1.0883,0;6.5122,-.5579,0;2.796,-.4868,0;4.5128,-1.9405,0;4.526,-.1856,0;4.8851,6.1907,0;10.9339,2.5439,0;0,2.0104,0;3.3029,3.369,0;3.2581,6.7847,0;12.666,2.5506,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;-.1598,4.0823,0;1.8525,.6702,0;3.0654,2.1037,0;1.2132,2.441,0;10.6326,.9411,0;5.0038,1.048,0;9.2971,.9005,0;8.8072,1.3162,0;7.9832,1.4672,0;7.3777,1.2511,0;5.3554,-1.4139,0;5.8468,-1.8299,0;5.011,1.9915,0;4.4051,1.7767,0;12.4883,-1.0449,0;12.5965,-.4111,0;11.3411,-1.9201,0;11.9452,-1.6986,0;9.6779,-2.5265,0;10.2814,-2.3052,0;6.3136,1.424,0;5.8246,1.8407,0;6.6755,-1.9759,0;7.2796,-1.7562,0;8.3464,-1.9666,0;8.839,-2.3811,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.6533,-.0462,0;3.7924,4.2878,0;7.6415,.1334,0;5.3386,.1014,0;3.7466,.5079,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;1.3947,4.8496,0;1.0376,.0273,0;1.067,3.4686,0;1.3597,1.4149,0;2.1047,2.4928,0;13.6198,.1177,0;13.4412,1.1017,0;14.0225,.699,0;11.5276,-.8254,0;10.7605,-.184,0;11.4648,-.1211,0;9.3876,-1.5805,0;9.5644,-.5962,0;9.9682,-1.1767,0;6.5988,-.0655,0;6.4256,-1.0503,0;6.0198,-.4713,0;2.7113,.006,0;2.8806,-.9795,0;2.3032,-.5714,0;4.0129,-1.9382,0;5.0128,-1.9427,0;4.5106,-2.4405,0;3.4296,7.2544,0;12.6641,3.0506,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;-.4797,4.4666,0;2.0239,1.1399,0;

Duplicates ChEBI180644_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180644_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180644_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180644_s0.sdf

Formula	C₄₁H₆₂O₁₄
MW	778.93
InChIKey	OHGFKHHCPIGSKE-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	123
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.71
logP	2.7924
PSA	229.74
MR	196.262
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.06789
PM7_Total_Energy_ev	-10007.9717
PM7_Electronic_Energy_ev	-132482.14673
PM7_Dipole_Debye	3.81317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	630.59
PM7_COSMO_Volue_cubic_ang	939.36
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	9.439
PM7_Global_Hardness_ev	4.7195
PM7_Global_Softness_ev	0.2118868524208073
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.179875
PM7_Electrophilicity_ev	2.323887302680369
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{S},11~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-14~{b}-formyl-4,4,6~{a},6~{b},8~{a},11-hexamethyl-1,2,3,4~{a},5,6,6~{a},7,8,9,10,13,14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C(=O)O)C)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C=O
Canonical_SMILES	O=C[C@@]12CC[C@H](C([C@@H]2CC[C@@]2([C@H]1CC[C@H]1[C@@]2(C)CC[C@@]2(C1=C[C@@](C)(CC2)C(=O)O)C)C)(C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)/t20-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31+,33-,34+,37-,38-,39-,40-,41-/m1/s1
AuxInfo	1/1/N:40,41,37,36,38,39,6,7,8,9,14,13,11,10,12,15,1,16,3,17,2,22,20,19,21,24,23,25,26,18,27,4,28,29,5,35,31,30,33,34,32,42,49,51,50,52,53,43,47,44,48,45,54,46,55/E:(1,2)(48,49)(50,51)/F:40,41,37,36,38,39,6,7,8,9,14,13,11,10,12,15,1,16,3,17,2,22,20,19,21,24,23,25,26,18,27,4,28,29,5,35,31,30,33,34,32,42,49,51,50,52,53,47,43,48,44,45,54,46,55/E:(1,2)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;;s10;;s9;s8;s12;;s2s6;s4;s7;s8;s9;s16;s18;s22;s23;s24;s25;s26;s27;s1s5s10;s2s11s12;s3s13s19s20;s15s17;s14s19s33;s20s21;s30;s31;s33;s34;s35;s35;d3;d4;d5;s16s28;s18s29;s4;s5;s22;s23;s24;s25;s26;s21s29;s27s28;s1;s3;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;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s48;s49;s50;s51;s52;s53;/rC:10.8044,.4715,0;10.1488,-.3107,0;5.1725,.5773,0;3.9001,6.018,0;11.8019,2.0472,0;8.8043,.8162,0;7.8092,.9984,0;5.8482,-1.3299,0;4.836,1.5231,0;12.165,-.6635,0;11.5114,-1.45,0;9.8477,-2.0562,0;5.8206,1.3408,0;6.8466,-1.5061,0;8.839,-1.8811,0;-.8675,1.5027,0;9.1455,-.1344,0;3.2999,4.3742,0;7.1493,.2214,0;5.5077,-.3692,0;4.1811,.7554,0;-.8675,.4975,0;2.4309,4.8794,0;;1.5648,4.3794,0;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.428,2.8742,0;11.8086,.2972,0;10.5026,-1.2719,0;6.1565,.3988,0;8.4918,-.9115,0;7.4971,-.7311,0;4.5207,-.1905,0;13.5305,.6097,0;11.144,-.5047,0;9.476,-1.0883,0;6.5122,-.5579,0;2.796,-.4868,0;4.5128,-1.9405,0;4.526,-.1856,0;4.8851,6.1907,0;10.9339,2.5439,0;0,2.0104,0;3.3029,3.369,0;3.2581,6.7847,0;12.666,2.5506,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;-.1598,4.0823,0;1.8525,.6702,0;3.0654,2.1037,0;1.2132,2.441,0;10.6326,.9411,0;5.0038,1.048,0;9.2971,.9005,0;8.8072,1.3162,0;7.9832,1.4672,0;7.3777,1.2511,0;5.3554,-1.4139,0;5.8468,-1.8299,0;5.011,1.9915,0;4.4051,1.7767,0;12.4883,-1.0449,0;12.5965,-.4111,0;11.3411,-1.9201,0;11.9452,-1.6986,0;9.6779,-2.5265,0;10.2814,-2.3052,0;6.3136,1.424,0;5.8246,1.8407,0;6.6755,-1.9759,0;7.2796,-1.7562,0;8.3464,-1.9666,0;8.839,-2.3811,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.6533,-.0462,0;3.7924,4.2878,0;7.6415,.1334,0;5.3386,.1014,0;3.7466,.5079,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;1.3947,4.8496,0;1.0376,.0273,0;1.067,3.4686,0;1.3597,1.4149,0;2.1047,2.4928,0;13.6198,.1177,0;13.4412,1.1017,0;14.0225,.699,0;11.5276,-.8254,0;10.7605,-.184,0;11.4648,-.1211,0;9.3876,-1.5805,0;9.5644,-.5962,0;9.9682,-1.1767,0;6.5988,-.0655,0;6.4256,-1.0503,0;6.0198,-.4713,0;2.7113,.006,0;2.8806,-.9795,0;2.3032,-.5714,0;4.0129,-1.9382,0;5.0128,-1.9427,0;4.5106,-2.4405,0;3.4296,7.2544,0;12.6641,3.0506,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;-.4797,4.4666,0;2.0239,1.1399,0;
Duplicates	ChEBI180644_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180644_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180644_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180644_s0.sdf