CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193333_s0 (2535822)

Formula C₃₂H₃₀N₂O₂S

MW 506.66

InChIKey CHJWVCZECCJPAR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 5

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 2

XLogP3 0

XLogP 7.37

logP 7.3408

PSA 74.71

MR 155.895

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.24124

PM7_Total_Energy_ev -5475.06525

PM7_Electronic_Energy_ev -54944.17588

PM7_Dipole_Debye 2.29835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 494.21

PM7_COSMO_Volue_cubic_ang 642.79

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.9896914335664335

OPENEYE_Name 3-[(2~{S})-4-oxo-3-(4-phenylphenyl)thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)c2ccc(cc2)N3C(=O)CSC3c4cccc(c4)C(=O)NCCCCc5ccccc5

Canonical_SMILES O=C(c1cccc(c1)[C@@H]1SCC(=O)N1c1ccc(cc1)c1ccccc1)NCCCCc1ccccc1

InChI 1/C32H30N2O2S/c35-30-23-37-32(34(30)29-19-17-26(18-20-29)25-13-5-2-6-14-25)28-16-9-15-27(22-28)31(36)33-21-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-20,22,32H,7-8,12,21,23H2,(H,33,36)/f/h33H

InChI_3D 1S/C32H30N2O2S/c35-30-23-37-32(34(30)29-19-17-26(18-20-29)25-13-5-2-6-14-25)28-16-9-15-27(22-28)31(36)33-21-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-20,22,32H,7-8,12,21,23H2,(H,33,36)/t32-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,30,31,7,14,15,29,8,9,12,13,10,11,16,17,32,18,27,23,19,20,21,22,24,25,26,28,34,33,35,36,37/E:(3,4)(5,6)(10,11)(13,14)(17,18)(19,20)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;;;d7;s7;s5;d6;d10;s11;;d8s9;s10d11s19;s12d18;d13s18;d14s15;s16d17;;s21;s25;s22;s23;s29;s30;s31;s24s25s28;s26s32;d25;d26;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/rC:4.5348,-4.875,0;-3.1672,10.5109,0;3.5404,-4.9813,0;4.9452,-3.9631,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.9505,-4.1674,0;4.3553,-3.1492,0;1.7737,-2.5438,0;3.1785,-1.5256,0;2.8209,3.5575,0;2.8191,1.8223,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.3174,2.6914,0;3.3549,-3.2472,0;2.7681,-2.4375,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.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;4.8282,-5.2798,0;-3.4162,10.9445,0;3.3372,-5.4381,0;5.4426,-3.9121,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;2.4533,-4.2205,0;4.5605,-2.6932,0;1.5705,-3.0006,0;3.6759,-1.4746,0;3.0714,3.9902,0;3.0699,1.3898,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.6866,-1.783,0;2.7939,-.2557,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5193333_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193333_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193333_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193333_s0.sdf

Formula	C₃₂H₃₀N₂O₂S
MW	506.66
InChIKey	CHJWVCZECCJPAR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	5
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	2
XLogP3	0
XLogP	7.37
logP	7.3408
PSA	74.71
MR	155.895
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.24124
PM7_Total_Energy_ev	-5475.06525
PM7_Electronic_Energy_ev	-54944.17588
PM7_Dipole_Debye	2.29835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	494.21
PM7_COSMO_Volue_cubic_ang	642.79
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.9896914335664335
OPENEYE_Name	3-[(2~{S})-4-oxo-3-(4-phenylphenyl)thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)N3C(=O)CSC3c4cccc(c4)C(=O)NCCCCc5ccccc5
Canonical_SMILES	O=C(c1cccc(c1)[C@@H]1SCC(=O)N1c1ccc(cc1)c1ccccc1)NCCCCc1ccccc1
InChI	1/C32H30N2O2S/c35-30-23-37-32(34(30)29-19-17-26(18-20-29)25-13-5-2-6-14-25)28-16-9-15-27(22-28)31(36)33-21-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-20,22,32H,7-8,12,21,23H2,(H,33,36)/f/h33H
InChI_3D	1S/C32H30N2O2S/c35-30-23-37-32(34(30)29-19-17-26(18-20-29)25-13-5-2-6-14-25)28-16-9-15-27(22-28)31(36)33-21-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-20,22,32H,7-8,12,21,23H2,(H,33,36)/t32-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,30,31,7,14,15,29,8,9,12,13,10,11,16,17,32,18,27,23,19,20,21,22,24,25,26,28,34,33,35,36,37/E:(3,4)(5,6)(10,11)(13,14)(17,18)(19,20)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;;;d7;s7;s5;d6;d10;s11;;d8s9;s10d11s19;s12d18;d13s18;d14s15;s16d17;;s21;s25;s22;s23;s29;s30;s31;s24s25s28;s26s32;d25;d26;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/rC:4.5348,-4.875,0;-3.1672,10.5109,0;3.5404,-4.9813,0;4.9452,-3.9631,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.9505,-4.1674,0;4.3553,-3.1492,0;1.7737,-2.5438,0;3.1785,-1.5256,0;2.8209,3.5575,0;2.8191,1.8223,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.3174,2.6914,0;3.3549,-3.2472,0;2.7681,-2.4375,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.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;4.8282,-5.2798,0;-3.4162,10.9445,0;3.3372,-5.4381,0;5.4426,-3.9121,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;2.4533,-4.2205,0;4.5605,-2.6932,0;1.5705,-3.0006,0;3.6759,-1.4746,0;3.0714,3.9902,0;3.0699,1.3898,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.6866,-1.783,0;2.7939,-.2557,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5193333_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193333_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193333_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193333_s0.sdf