CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112182 (13335)

Formula C₃₆H₅₂O₁₁

MW 660.8

InChIKey BIHVSXCWAZWACA-OMTDIAJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.18

logP 5.8296

PSA 165.89

MR 178.089

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.99819

PM7_Total_Energy_ev -8372.97031

PM7_Electronic_Energy_ev -96373.92267

PM7_Dipole_Debye 3.28582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 641.83

PM7_COSMO_Volue_cubic_ang 868.19

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 3.0498843065693433

OPENEYE_Name (2~{E},4~{S},5~{S},6~{E},8~{E})-10-[(2~{S},3~{R},6~{S},8~{R},9~{S})-3-butyl-2-[(1~{E},3~{E})-4-carboxybuta-1,3-dienyl]-3-(4-methoxy-4-oxo-butanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyl-deca-2,6,8-trienoic acid

SMILES C(=CC(=O)O)C=CC1C(CCC2(O1)CCC(C(O2)CC=C(C=CC(C(C=CC(=O)O)C)O)C)C)(CCCC)OC(=O)CCC(=O)OC

Canonical_SMILES CCCC[C@]1(CC[C@@]2(O[C@H]1/C=C/C=C/C(=O)O)CC[C@@H]([C@H](O2)C/C=C(/C=C/[C@@H]([C@H](/C=C/C(=O)O)C)O)C)C)OC(=O)CCC(=O)OC

InChI 1/C36H52O11/c1-6-7-21-35(47-34(43)19-18-33(42)44-5)23-24-36(46-30(35)10-8-9-11-31(38)39)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-32(40)41/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C36H52O11/c1-6-7-21-35(47-34(43)19-18-33(42)44-5)23-24-36(46-30(35)10-8-9-11-31(38)39)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-32(40)41/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/b10-8+,11-9+,15-12+,17-14+,25-13+/t26-,27-,28-,29+,30-,35+,36-/m0/s1

AuxInfo 1/1/N:26,24,27,25,28,33,34,3,1,6,2,4,9,8,7,29,5,31,30,15,32,17,16,18,10,35,20,36,21,19,11,12,14,13,22,23,45,37,43,38,44,40,39,47,42,41,46/E:(38,39)(40,41)/F:26,24,27,25,28,33,34,3,1,6,2,4,9,8,7,29,5,31,30,15,32,17,16,18,10,35,20,36,21,19,11,12,14,13,22,23,45,43,37,44,38,40,39,47,42,41,46/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;w3;w4;w5;;s4w9;s2;s5;;;;;s15;s16;s6;s15;s20;s16s19;s17s18;s10;s20;;;;s9s21;s13;s14s30;s22;s26;s32s33;s8s27;s7s35;d11;d12;d13;d14;s19s23;s21s23;s11;s12;s36;s13s22;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s43;s44;s45;/rC:-2.232,-3.1736,0;-1.2918,-3.5141,0;-2.4072,-2.189,0;3.1786,-3.153,0;5.5156,-6.5393,0;-3.3475,-1.8485,0;3.3474,-4.1387,0;4.8766,-5.77,0;2.0719,-1.8206,0;2.2407,-2.8063,0;-1.1165,-4.4986,0;5.1689,-7.4772,0;-5.1981,2.1154,0;-7.4967,4.0432,0;-.4999,.8724,0;-3.5227,.8816,0;-1.5075,.8776,0;-2.5125,.8816,0;-3.5227,-.864,0;;-.5075,-.8672,0;-4.0306,.006,0;-2.0075,.0084,0;1.4714,-3.4452,0;.7687,.6396,0;-7.6616,-3.0565,0;6.1613,-5.1788,0;-6.3837,5.3703,0;1.134,-1.4739,0;-5.9643,2.758,0;-6.7305,3.4006,0;-5.3683,-1.1223,0;-6.8971,-2.4117,0;-6.1327,-1.767,0;5.2233,-4.8321,0;4.2854,-4.4854,0;-1.8815,-5.1426,0;4.1832,-7.646,0;-4.2585,2.4576,0;-8.4363,3.7009,0;-2.5125,-.864,0;-1.5075,-.864,0;-.1763,-4.8391,0;5.8078,-8.2465,0;4.6321,-3.5474,0;-5.3715,1.1305,0;-7.3233,5.028,0;-2.6145,-3.4956,0;-.9093,-3.1921,0;-2.0247,-1.867,0;3.5633,-2.8335,0;6.0084,-6.4549,0;-3.73,-2.1705,0;2.9628,-4.4581,0;4.3838,-5.8544,0;2.4566,-1.5011,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.992,-1.0365,0;.3814,-.3233,0;-.5963,-1.3592,0;1.7909,-3.8299,0;1.1519,-3.0606,0;1.0868,-3.7647,0;1.0885,.2553,0;1.153,.9594,0;.4489,1.024,0;-7.9839,-2.6743,0;-7.3392,-3.4387,0;-8.0438,-3.3788,0;5.988,-5.6477,0;6.3347,-4.7098,0;6.6303,-5.3521,0;-6.5548,5.8401,0;-6.2125,4.9005,0;-5.9139,5.5414,0;.9606,-1.9429,0;1.3073,-1.0049,0;-5.643,3.1411,0;-6.2856,2.3749,0;-7.0518,3.0175,0;-6.4092,3.7837,0;-5.6907,-.7401,0;-5.046,-1.5045,0;-6.5748,-2.7939,0;-7.2195,-2.0295,0;-6.4551,-1.3848,0;-5.8104,-2.1492,0;5.3967,-4.3631,0;4.112,-4.9543,0;-.0887,-5.3314,0;5.6345,-8.7155,0;5.1249,-3.463,0;

Duplicates CHEMBL112182

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112182.sdf

Formula	C₃₆H₅₂O₁₁
MW	660.8
InChIKey	BIHVSXCWAZWACA-OMTDIAJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.18
logP	5.8296
PSA	165.89
MR	178.089
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.99819
PM7_Total_Energy_ev	-8372.97031
PM7_Electronic_Energy_ev	-96373.92267
PM7_Dipole_Debye	3.28582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	641.83
PM7_COSMO_Volue_cubic_ang	868.19
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	3.0498843065693433
OPENEYE_Name	(2~{E},4~{S},5~{S},6~{E},8~{E})-10-[(2~{S},3~{R},6~{S},8~{R},9~{S})-3-butyl-2-[(1~{E},3~{E})-4-carboxybuta-1,3-dienyl]-3-(4-methoxy-4-oxo-butanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyl-deca-2,6,8-trienoic acid
SMILES	C(=CC(=O)O)C=CC1C(CCC2(O1)CCC(C(O2)CC=C(C=CC(C(C=CC(=O)O)C)O)C)C)(CCCC)OC(=O)CCC(=O)OC
Canonical_SMILES	CCCC[C@]1(CC[C@@]2(O[C@H]1/C=C/C=C/C(=O)O)CC[C@@H]([C@H](O2)C/C=C(/C=C/[C@@H]([C@H](/C=C/C(=O)O)C)O)C)C)OC(=O)CCC(=O)OC
InChI	1/C36H52O11/c1-6-7-21-35(47-34(43)19-18-33(42)44-5)23-24-36(46-30(35)10-8-9-11-31(38)39)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-32(40)41/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C36H52O11/c1-6-7-21-35(47-34(43)19-18-33(42)44-5)23-24-36(46-30(35)10-8-9-11-31(38)39)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-32(40)41/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/b10-8+,11-9+,15-12+,17-14+,25-13+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
AuxInfo	1/1/N:26,24,27,25,28,33,34,3,1,6,2,4,9,8,7,29,5,31,30,15,32,17,16,18,10,35,20,36,21,19,11,12,14,13,22,23,45,37,43,38,44,40,39,47,42,41,46/E:(38,39)(40,41)/F:26,24,27,25,28,33,34,3,1,6,2,4,9,8,7,29,5,31,30,15,32,17,16,18,10,35,20,36,21,19,11,12,14,13,22,23,45,43,37,44,38,40,39,47,42,41,46/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;w3;w4;w5;;s4w9;s2;s5;;;;;s15;s16;s6;s15;s20;s16s19;s17s18;s10;s20;;;;s9s21;s13;s14s30;s22;s26;s32s33;s8s27;s7s35;d11;d12;d13;d14;s19s23;s21s23;s11;s12;s36;s13s22;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s43;s44;s45;/rC:-2.232,-3.1736,0;-1.2918,-3.5141,0;-2.4072,-2.189,0;3.1786,-3.153,0;5.5156,-6.5393,0;-3.3475,-1.8485,0;3.3474,-4.1387,0;4.8766,-5.77,0;2.0719,-1.8206,0;2.2407,-2.8063,0;-1.1165,-4.4986,0;5.1689,-7.4772,0;-5.1981,2.1154,0;-7.4967,4.0432,0;-.4999,.8724,0;-3.5227,.8816,0;-1.5075,.8776,0;-2.5125,.8816,0;-3.5227,-.864,0;;-.5075,-.8672,0;-4.0306,.006,0;-2.0075,.0084,0;1.4714,-3.4452,0;.7687,.6396,0;-7.6616,-3.0565,0;6.1613,-5.1788,0;-6.3837,5.3703,0;1.134,-1.4739,0;-5.9643,2.758,0;-6.7305,3.4006,0;-5.3683,-1.1223,0;-6.8971,-2.4117,0;-6.1327,-1.767,0;5.2233,-4.8321,0;4.2854,-4.4854,0;-1.8815,-5.1426,0;4.1832,-7.646,0;-4.2585,2.4576,0;-8.4363,3.7009,0;-2.5125,-.864,0;-1.5075,-.864,0;-.1763,-4.8391,0;5.8078,-8.2465,0;4.6321,-3.5474,0;-5.3715,1.1305,0;-7.3233,5.028,0;-2.6145,-3.4956,0;-.9093,-3.1921,0;-2.0247,-1.867,0;3.5633,-2.8335,0;6.0084,-6.4549,0;-3.73,-2.1705,0;2.9628,-4.4581,0;4.3838,-5.8544,0;2.4566,-1.5011,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.992,-1.0365,0;.3814,-.3233,0;-.5963,-1.3592,0;1.7909,-3.8299,0;1.1519,-3.0606,0;1.0868,-3.7647,0;1.0885,.2553,0;1.153,.9594,0;.4489,1.024,0;-7.9839,-2.6743,0;-7.3392,-3.4387,0;-8.0438,-3.3788,0;5.988,-5.6477,0;6.3347,-4.7098,0;6.6303,-5.3521,0;-6.5548,5.8401,0;-6.2125,4.9005,0;-5.9139,5.5414,0;.9606,-1.9429,0;1.3073,-1.0049,0;-5.643,3.1411,0;-6.2856,2.3749,0;-7.0518,3.0175,0;-6.4092,3.7837,0;-5.6907,-.7401,0;-5.046,-1.5045,0;-6.5748,-2.7939,0;-7.2195,-2.0295,0;-6.4551,-1.3848,0;-5.8104,-2.1492,0;5.3967,-4.3631,0;4.112,-4.9543,0;-.0887,-5.3314,0;5.6345,-8.7155,0;5.1249,-3.463,0;
Duplicates	CHEMBL112182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112182.sdf