CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107812_s0 (8358)

Formula C₁₉H₂₃NO₃S

MW 345.46

InChIKey FHIFNHSHFZBCSX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.1834

PSA 80.7

MR 99.6907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.13885

PM7_Total_Energy_ev -3894.23135

PM7_Electronic_Energy_ev -29269.10487

PM7_Dipole_Debye 2.79907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 364.72

PM7_COSMO_Volue_cubic_ang 410.76

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.352677192533879

OPENEYE_Name (5~{S})-5-[[(2~{S})-2-(cyclohexylmethyl)-2,3-dihydrobenzofuran-5-yl]methyl]thiazolidine-2,4-dione

SMILES c1cc2c(cc1CC3C(=O)NC(=O)S3)CC(O2)CC4CCCCC4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)CC1CCCCC1

InChI 1/C19H23NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h6-8,12,15,17H,1-5,9-11H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H23NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h6-8,12,15,17H,1-5,9-11H2,(H,20,21,22)/t15-,17-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,1,2,3,19,18,9,16,5,4,17,6,15,7,8,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;s10;s10;s11;s12;s7;s13s14;s9;s5s15;s16s17;s7s8;d7;d8;s6s17;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;/rC:-2.9267,-1.1651,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6528,-.9801,0;;1.3131,.9519,0;-5.4646,.4328,0;-10.9807,-2.2177,0;-10.4206,-1.3892,0;-10.5485,-3.1195,0;-9.4181,-1.4633,0;-9.546,-3.1936,0;-.3065,.9519,0;-8.9757,-2.3659,0;-6.1401,-.3143,0;-1.9057,.2411,0;-7.5579,-1.3401,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.6383,-1.1873,0;.5007,1.5426,0;-2.5219,-1.4587,0;-3.8972,-2.0749,0;-3.5759,.9196,0;-5.8685,.7275,0;-5.2137,.8653,0;-11.3866,-2.5096,0;-11.3393,-1.8693,0;-10.8769,-1.1849,0;-10.2982,-.9044,0;-10.4986,-3.617,0;-11.0299,-3.2545,0;-9.4694,-.9659,0;-8.9375,-1.3255,0;-9.0908,-3.4005,0;-9.6698,-3.678,0;-.5571,1.3846,0;-8.6181,-2.7153,0;-6.4739,.058,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.851,-.935,0;-7.2648,-1.7451,0;1.2948,-.4048,0;

Duplicates CHEMBL107812_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107812_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107812_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107812_s0.sdf

Formula	C₁₉H₂₃NO₃S
MW	345.46
InChIKey	FHIFNHSHFZBCSX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.1834
PSA	80.7
MR	99.6907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.13885
PM7_Total_Energy_ev	-3894.23135
PM7_Electronic_Energy_ev	-29269.10487
PM7_Dipole_Debye	2.79907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	364.72
PM7_COSMO_Volue_cubic_ang	410.76
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.352677192533879
OPENEYE_Name	(5~{S})-5-[[(2~{S})-2-(cyclohexylmethyl)-2,3-dihydrobenzofuran-5-yl]methyl]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CC(O2)CC4CCCCC4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)CC1CCCCC1
InChI	1/C19H23NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h6-8,12,15,17H,1-5,9-11H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H23NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h6-8,12,15,17H,1-5,9-11H2,(H,20,21,22)/t15-,17-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,1,2,3,19,18,9,16,5,4,17,6,15,7,8,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;s10;s10;s11;s12;s7;s13s14;s9;s5s15;s16s17;s7s8;d7;d8;s6s17;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;/rC:-2.9267,-1.1651,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6528,-.9801,0;;1.3131,.9519,0;-5.4646,.4328,0;-10.9807,-2.2177,0;-10.4206,-1.3892,0;-10.5485,-3.1195,0;-9.4181,-1.4633,0;-9.546,-3.1936,0;-.3065,.9519,0;-8.9757,-2.3659,0;-6.1401,-.3143,0;-1.9057,.2411,0;-7.5579,-1.3401,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.6383,-1.1873,0;.5007,1.5426,0;-2.5219,-1.4587,0;-3.8972,-2.0749,0;-3.5759,.9196,0;-5.8685,.7275,0;-5.2137,.8653,0;-11.3866,-2.5096,0;-11.3393,-1.8693,0;-10.8769,-1.1849,0;-10.2982,-.9044,0;-10.4986,-3.617,0;-11.0299,-3.2545,0;-9.4694,-.9659,0;-8.9375,-1.3255,0;-9.0908,-3.4005,0;-9.6698,-3.678,0;-.5571,1.3846,0;-8.6181,-2.7153,0;-6.4739,.058,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.851,-.935,0;-7.2648,-1.7451,0;1.2948,-.4048,0;
Duplicates	CHEMBL107812_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107812_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107812_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107812_s0.sdf