CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191990_s0 (2534344)

Formula C₂₇H₂₆N₂O₂S

MW 442.57

InChIKey HVHGIBBHRRKNNN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.22

logP 5.771

PSA 74.71

MR 133.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.45433

PM7_Total_Energy_ev -4806.18476

PM7_Electronic_Energy_ev -45244.72997

PM7_Dipole_Debye 2.9633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 425.02

PM7_COSMO_Volue_cubic_ang 561.32

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.961807787391842

OPENEYE_Name 3-[(2~{R})-3-(4-cyclopropylphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(2-phenylethyl)benzamide

SMILES c1ccc(cc1)CCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4ccc(cc4)C5CC5

Canonical_SMILES O=C(c1cccc(c1)[C@H]1SCC(=O)N1c1ccc(cc1)C1CC1)NCCc1ccccc1

InChI 1/C27H26N2O2S/c30-25-18-32-27(29(25)24-13-11-21(12-14-24)20-9-10-20)23-8-4-7-22(17-23)26(31)28-16-15-19-5-2-1-3-6-19/h1-8,11-14,17,20,27H,9-10,15-16,18H2,(H,28,31)/f/h28H

InChI_3D 1S/C27H26N2O2S/c30-25-18-32-27(29(25)24-13-11-21(12-14-24)20-9-10-20)23-8-4-7-22(17-23)26(31)28-16-15-19-5-2-1-3-6-19/h1-8,11-14,17,20,27H,9-10,15-16,18H2,(H,28,31)/t27-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,22,23,7,8,11,12,26,27,13,21,17,24,15,14,16,18,19,20,25,29,28,30,31,32/E:(2,3)(5,6)(9,10)(11,12)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;s5d13;s7d8;d6s13;d9s10;s11d12;;s14;s19;;s22;s15s22s23;s16;s17;s26;s18s19s25;s20s27;d19;d20;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s29;/rC:-2.1715,8.7764,0;-1.1715,8.7768,0;-2.6761,7.913,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;1.7737,-2.5438,0;3.1785,-1.5256,0;-.671,7.905,0;-2.1757,7.0412,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.3174,2.6914,0;1.8209,3.5614,0;2.7681,-2.4375,0;1.814,1.8174,0;-1.1706,7.0328,0;1.5883,-.8097,0;;1.323,4.4286,0;-.3065,.9519,0;3.0988,-4.5748,0;4.0687,-4.8182,0;3.7951,-3.8544,0;1.3131,.9519,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-2.4204,9.21,0;-.921,9.2096,0;-3.1761,7.915,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;1.5705,-3.0006,0;3.6759,-1.4746,0;-.171,7.9053,0;-2.428,6.6096,0;.6866,-1.783,0;2.7939,-.2557,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;2.8949,-5.0314,0;2.6845,-4.2949,0;4.5661,-4.7671,0;4.0329,-5.3169,0;4.2449,-3.6361,0;1.7695,.7478,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5191990_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191990_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191990_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191990_s0.sdf

Formula	C₂₇H₂₆N₂O₂S
MW	442.57
InChIKey	HVHGIBBHRRKNNN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.22
logP	5.771
PSA	74.71
MR	133.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.45433
PM7_Total_Energy_ev	-4806.18476
PM7_Electronic_Energy_ev	-45244.72997
PM7_Dipole_Debye	2.9633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	425.02
PM7_COSMO_Volue_cubic_ang	561.32
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.961807787391842
OPENEYE_Name	3-[(2~{R})-3-(4-cyclopropylphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(2-phenylethyl)benzamide
SMILES	c1ccc(cc1)CCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4ccc(cc4)C5CC5
Canonical_SMILES	O=C(c1cccc(c1)[C@H]1SCC(=O)N1c1ccc(cc1)C1CC1)NCCc1ccccc1
InChI	1/C27H26N2O2S/c30-25-18-32-27(29(25)24-13-11-21(12-14-24)20-9-10-20)23-8-4-7-22(17-23)26(31)28-16-15-19-5-2-1-3-6-19/h1-8,11-14,17,20,27H,9-10,15-16,18H2,(H,28,31)/f/h28H
InChI_3D	1S/C27H26N2O2S/c30-25-18-32-27(29(25)24-13-11-21(12-14-24)20-9-10-20)23-8-4-7-22(17-23)26(31)28-16-15-19-5-2-1-3-6-19/h1-8,11-14,17,20,27H,9-10,15-16,18H2,(H,28,31)/t27-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,22,23,7,8,11,12,26,27,13,21,17,24,15,14,16,18,19,20,25,29,28,30,31,32/E:(2,3)(5,6)(9,10)(11,12)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;s5d13;s7d8;d6s13;d9s10;s11d12;;s14;s19;;s22;s15s22s23;s16;s17;s26;s18s19s25;s20s27;d19;d20;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s29;/rC:-2.1715,8.7764,0;-1.1715,8.7768,0;-2.6761,7.913,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;1.7737,-2.5438,0;3.1785,-1.5256,0;-.671,7.905,0;-2.1757,7.0412,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.3174,2.6914,0;1.8209,3.5614,0;2.7681,-2.4375,0;1.814,1.8174,0;-1.1706,7.0328,0;1.5883,-.8097,0;;1.323,4.4286,0;-.3065,.9519,0;3.0988,-4.5748,0;4.0687,-4.8182,0;3.7951,-3.8544,0;1.3131,.9519,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-2.4204,9.21,0;-.921,9.2096,0;-3.1761,7.915,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;1.5705,-3.0006,0;3.6759,-1.4746,0;-.171,7.9053,0;-2.428,6.6096,0;.6866,-1.783,0;2.7939,-.2557,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;2.8949,-5.0314,0;2.6845,-4.2949,0;4.5661,-4.7671,0;4.0329,-5.3169,0;4.2449,-3.6361,0;1.7695,.7478,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5191990_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191990_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191990_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191990_s0.sdf