CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192957_s0 (2535406)

Formula C₂₂H₂₆N₂O₂S

MW 382.52

InChIKey HYTFPSLRPRMKEE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 4.27

logP 4.362

PSA 74.71

MR 115.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75632

PM7_Total_Energy_ev -4193.68659

PM7_Electronic_Energy_ev -36369.61787

PM7_Dipole_Debye 3.39755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 387.14

PM7_COSMO_Volue_cubic_ang 486.02

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.912063201911589

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

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)CC

Canonical_SMILES CCN1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1ccccc1

InChI 1/C22H26N2O2S/c1-2-24-20(25)16-27-22(24)19-13-8-12-18(15-19)21(26)23-14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,15,22H,2,6-7,11,14,16H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H26N2O2S/c1-2-24-20(25)16-27-22(24)19-13-8-12-18(15-19)21(26)23-14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,15,22H,2,6-7,11,14,16H2,1H3,(H,23,26)/t22-/m0/s1

AuxInfo 1/1/N:17,21,1,2,3,19,20,4,7,8,18,5,6,22,9,15,12,10,11,13,14,16,24,23,25,26,27/E:(4,5)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;s10;s13;s11;;s12;s18;s19;s17;s20;s13s16s21;s14s22;d13;d14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;2.1751,-1.6194,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;1.5883,-.8097,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.7703,-1.9128,0;2.58,-1.3259,0;2.4686,-2.0242,0;-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;1.1834,-1.1031,0;1.9931,-.5163,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5192957_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192957_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192957_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192957_s0.sdf

Formula	C₂₂H₂₆N₂O₂S
MW	382.52
InChIKey	HYTFPSLRPRMKEE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	4.27
logP	4.362
PSA	74.71
MR	115.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75632
PM7_Total_Energy_ev	-4193.68659
PM7_Electronic_Energy_ev	-36369.61787
PM7_Dipole_Debye	3.39755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	387.14
PM7_COSMO_Volue_cubic_ang	486.02
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.912063201911589
OPENEYE_Name	3-[(2~{S})-3-ethyl-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)CC
Canonical_SMILES	CCN1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1ccccc1
InChI	1/C22H26N2O2S/c1-2-24-20(25)16-27-22(24)19-13-8-12-18(15-19)21(26)23-14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,15,22H,2,6-7,11,14,16H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H26N2O2S/c1-2-24-20(25)16-27-22(24)19-13-8-12-18(15-19)21(26)23-14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,15,22H,2,6-7,11,14,16H2,1H3,(H,23,26)/t22-/m0/s1
AuxInfo	1/1/N:17,21,1,2,3,19,20,4,7,8,18,5,6,22,9,15,12,10,11,13,14,16,24,23,25,26,27/E:(4,5)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;s10;s13;s11;;s12;s18;s19;s17;s20;s13s16s21;s14s22;d13;d14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;2.1751,-1.6194,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;1.5883,-.8097,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.7703,-1.9128,0;2.58,-1.3259,0;2.4686,-2.0242,0;-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;1.1834,-1.1031,0;1.9931,-.5163,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5192957_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192957_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192957_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192957_s0.sdf