CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111408_s0 (12425)

Formula C₁₇H₁₉NO₃S

MW 317.4

InChIKey GXAMVGGHEXSPTP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 3.36

logP 3.5473

PSA 80.7

MR 90.1147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.49371

PM7_Total_Energy_ev -3594.6077

PM7_Electronic_Energy_ev -26216.64677

PM7_Dipole_Debye 3.5708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 324.25

PM7_COSMO_Volue_cubic_ang 371.31

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.2783725028998583

OPENEYE_Name (5~{S})-5-(spiro[chromane-2,1'-cyclopentane]-6-ylmethyl)thiazolidine-2,4-dione

SMILES c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC4(O2)CCCC4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CCC1(O2)CCCC1

InChI 1/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20)/t14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,9,13,14,10,3,17,5,4,6,15,7,8,16,18,19,20,21,22/E:(1,2)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;;s11;s11;s12;s7;s10s13s14;s5s15;s7s8;d7;d8;s6s16;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;/rC:-3.6281,.4232,0;-4.5419,.0171,0;-2.9246,-1.1595,0;-3.8384,-1.5657,0;-2.8195,-.165,0;-4.6471,-.9774,0;;1.3131,.9519,0;-3.9436,-2.5601,0;-4.8574,-2.9663,0;-7.2753,-2.5461,0;-6.8691,-3.4599,0;-6.5317,-1.8775,0;-5.8745,-3.356,0;-.3065,.9519,0;-5.666,-2.378,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5609,-1.3835,0;.5007,1.5426,0;-3.5755,.9205,0;-4.9462,.3112,0;-2.5203,-1.4537,0;-3.4448,-2.5256,0;-3.8229,-3.0453,0;-4.578,-3.381,0;-5.2172,-3.3134,0;-7.7085,-2.7958,0;-7.5689,-2.1414,0;-6.7655,-3.9491,0;-7.3447,-3.6141,0;-6.9031,-1.5427,0;-6.2376,-1.4731,0;-5.3773,-3.4086,0;-5.8748,-3.856,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;

Duplicates CHEMBL111408_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111408_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111408_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111408_s0.sdf

Formula	C₁₇H₁₉NO₃S
MW	317.4
InChIKey	GXAMVGGHEXSPTP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	3.36
logP	3.5473
PSA	80.7
MR	90.1147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.49371
PM7_Total_Energy_ev	-3594.6077
PM7_Electronic_Energy_ev	-26216.64677
PM7_Dipole_Debye	3.5708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	324.25
PM7_COSMO_Volue_cubic_ang	371.31
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.2783725028998583
OPENEYE_Name	(5~{S})-5-(spiro[chromane-2,1'-cyclopentane]-6-ylmethyl)thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC4(O2)CCCC4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CCC1(O2)CCCC1
InChI	1/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20)/t14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,9,13,14,10,3,17,5,4,6,15,7,8,16,18,19,20,21,22/E:(1,2)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;;s11;s11;s12;s7;s10s13s14;s5s15;s7s8;d7;d8;s6s16;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;/rC:-3.6281,.4232,0;-4.5419,.0171,0;-2.9246,-1.1595,0;-3.8384,-1.5657,0;-2.8195,-.165,0;-4.6471,-.9774,0;;1.3131,.9519,0;-3.9436,-2.5601,0;-4.8574,-2.9663,0;-7.2753,-2.5461,0;-6.8691,-3.4599,0;-6.5317,-1.8775,0;-5.8745,-3.356,0;-.3065,.9519,0;-5.666,-2.378,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5609,-1.3835,0;.5007,1.5426,0;-3.5755,.9205,0;-4.9462,.3112,0;-2.5203,-1.4537,0;-3.4448,-2.5256,0;-3.8229,-3.0453,0;-4.578,-3.381,0;-5.2172,-3.3134,0;-7.7085,-2.7958,0;-7.5689,-2.1414,0;-6.7655,-3.9491,0;-7.3447,-3.6141,0;-6.9031,-1.5427,0;-6.2376,-1.4731,0;-5.3773,-3.4086,0;-5.8748,-3.856,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;
Duplicates	CHEMBL111408_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111408_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111408_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111408_s0.sdf