CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107811_s0 (8357)

Formula C₁₈H₂₁NO₃S

MW 331.43

InChIKey KOCAZHYKRMPJAR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

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 3.72

logP 3.7933

PSA 80.7

MR 94.8837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.2191

PM7_Total_Energy_ev -3744.27678

PM7_Electronic_Energy_ev -27549.2151

PM7_Dipole_Debye 2.90004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 344.34

PM7_COSMO_Volue_cubic_ang 390.14

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.3489763837402533

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

SMILES c1cc2c(cc1CC3C(=O)NC(=O)S3)CC(O2)C4CCCCC4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)C1CCCCC1

InChI 1/C18H21NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h6-8,12,15-16H,1-5,9-10H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H21NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h6-8,12,15-16H,1-5,9-10H2,(H,19,20,21)/t15-,16+/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,1,2,3,18,9,5,16,4,6,17,15,7,8,19,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;s10;s10;s11;s12;s7;s13s14;s9s16;s5s15;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;/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;-9.5628,-1.1919,0;-9.0027,-.3634,0;-9.1306,-2.0937,0;-8.0003,-.4375,0;-8.1282,-2.1678,0;-.3065,.9519,0;-7.5579,-1.3401,0;-6.1401,-.3143,0;-1.9057,.2411,0;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;-9.9688,-1.4838,0;-9.9215,-.8435,0;-9.4591,-.1591,0;-8.8803,.1214,0;-9.0808,-2.5912,0;-9.6121,-2.2287,0;-8.0516,.0599,0;-7.5196,-.2997,0;-7.673,-2.3747,0;-8.252,-2.6522,0;-.5571,1.3846,0;-7.2003,-1.6895,0;-6.4739,.058,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;

Duplicates CHEMBL107811_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107811_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107811_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107811_s0.sdf

Formula	C₁₈H₂₁NO₃S
MW	331.43
InChIKey	KOCAZHYKRMPJAR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
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	3.72
logP	3.7933
PSA	80.7
MR	94.8837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.2191
PM7_Total_Energy_ev	-3744.27678
PM7_Electronic_Energy_ev	-27549.2151
PM7_Dipole_Debye	2.90004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	344.34
PM7_COSMO_Volue_cubic_ang	390.14
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.3489763837402533
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-cyclohexyl-2,3-dihydrobenzofuran-5-yl]methyl]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CC(O2)C4CCCCC4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)C1CCCCC1
InChI	1/C18H21NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h6-8,12,15-16H,1-5,9-10H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H21NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h6-8,12,15-16H,1-5,9-10H2,(H,19,20,21)/t15-,16+/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,1,2,3,18,9,5,16,4,6,17,15,7,8,19,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;s10;s10;s11;s12;s7;s13s14;s9s16;s5s15;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;/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;-9.5628,-1.1919,0;-9.0027,-.3634,0;-9.1306,-2.0937,0;-8.0003,-.4375,0;-8.1282,-2.1678,0;-.3065,.9519,0;-7.5579,-1.3401,0;-6.1401,-.3143,0;-1.9057,.2411,0;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;-9.9688,-1.4838,0;-9.9215,-.8435,0;-9.4591,-.1591,0;-8.8803,.1214,0;-9.0808,-2.5912,0;-9.6121,-2.2287,0;-8.0516,.0599,0;-7.5196,-.2997,0;-7.673,-2.3747,0;-8.252,-2.6522,0;-.5571,1.3846,0;-7.2003,-1.6895,0;-6.4739,.058,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;
Duplicates	CHEMBL107811_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107811_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107811_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107811_s0.sdf