CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189397_s0 (2531466)

Formula C₂₉H₃₂N₂O₃S

MW 488.64

InChIKey HKMQVYOFPJANQQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 6.461

PSA 83.94

MR 146.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.55599

PM7_Total_Energy_ev -5429.06862

PM7_Electronic_Energy_ev -55499.81254

PM7_Dipole_Debye 3.01659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 446.7

PM7_COSMO_Volue_cubic_ang 628.96

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.7769158521686013

OPENEYE_Name 3-[(2~{S},5~{R})-3-(2-ethoxyphenyl)-5-methyl-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)C(S3)C)c4ccccc4OCC

Canonical_SMILES CCOc1ccccc1N1C(=O)[C@H](S[C@H]1c1cccc(c1)C(=O)NCCCCc1ccccc1)C

InChI 1/C29H32N2O3S/c1-3-34-26-18-8-7-17-25(26)31-28(33)21(2)35-29(31)24-16-11-15-23(20-24)27(32)30-19-10-9-14-22-12-5-4-6-13-22/h4-8,11-13,15-18,20-21,29H,3,9-10,14,19H2,1-2H3,(H,30,32)/f/h30H

InChI_3D 1S/C29H32N2O3S/c1-3-34-26-18-8-7-17-25(26)31-28(33)21(2)35-29(31)24-16-11-15-23(20-24)27(32)30-19-10-9-14-22-12-5-4-6-13-22/h4-8,11-13,15-18,20-21,29H,3,9-10,14,19H2,1-2H3,(H,30,32)/t21-,29+/m1/s1

AuxInfo 1/1/N:24,23,29,1,2,3,4,5,26,27,6,9,10,25,7,8,11,12,28,13,22,16,14,15,17,18,20,19,21,31,30,33,32,34,35/E:(5,6)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s6;s2;d3;s4;s5;;s7d13;d8s13;d9s10;d11;d12s17;;s14;s15;s19;s22;;s16;s25;s26;s27;s24;s17s19s21;s20s28;d19;d20;s18s29;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.1747,-1.5125,0;2.7722,-2.428,0;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;2.5878,-.7028,0;1.7727,-2.5349,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;1.1757,-1.7263,0;;1.323,4.4286,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.138,-2.3418,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;-.2237,-2.7469,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.1813,-1.8326,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.6718,-1.4593,0;3.0674,-2.8315,0;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;2.791,-.246,0;1.5715,-2.9926,0;.8174,2.6933,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.3406,-2.7989,0;-.9355,-1.8846,0;-1.5952,-2.1392,0;-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;-.4263,-3.204,0;.2334,-2.9494,0;.072,3.9987,0;

Duplicates CHEMBL5189397_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189397_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189397_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189397_s0.sdf

Formula	C₂₉H₃₂N₂O₃S
MW	488.64
InChIKey	HKMQVYOFPJANQQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	6.461
PSA	83.94
MR	146.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.55599
PM7_Total_Energy_ev	-5429.06862
PM7_Electronic_Energy_ev	-55499.81254
PM7_Dipole_Debye	3.01659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	446.7
PM7_COSMO_Volue_cubic_ang	628.96
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.7769158521686013
OPENEYE_Name	3-[(2~{S},5~{R})-3-(2-ethoxyphenyl)-5-methyl-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)C(S3)C)c4ccccc4OCC
Canonical_SMILES	CCOc1ccccc1N1C(=O)[C@H](S[C@H]1c1cccc(c1)C(=O)NCCCCc1ccccc1)C
InChI	1/C29H32N2O3S/c1-3-34-26-18-8-7-17-25(26)31-28(33)21(2)35-29(31)24-16-11-15-23(20-24)27(32)30-19-10-9-14-22-12-5-4-6-13-22/h4-8,11-13,15-18,20-21,29H,3,9-10,14,19H2,1-2H3,(H,30,32)/f/h30H
InChI_3D	1S/C29H32N2O3S/c1-3-34-26-18-8-7-17-25(26)31-28(33)21(2)35-29(31)24-16-11-15-23(20-24)27(32)30-19-10-9-14-22-12-5-4-6-13-22/h4-8,11-13,15-18,20-21,29H,3,9-10,14,19H2,1-2H3,(H,30,32)/t21-,29+/m1/s1
AuxInfo	1/1/N:24,23,29,1,2,3,4,5,26,27,6,9,10,25,7,8,11,12,28,13,22,16,14,15,17,18,20,19,21,31,30,33,32,34,35/E:(5,6)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s6;s2;d3;s4;s5;;s7d13;d8s13;d9s10;d11;d12s17;;s14;s15;s19;s22;;s16;s25;s26;s27;s24;s17s19s21;s20s28;d19;d20;s18s29;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.1747,-1.5125,0;2.7722,-2.428,0;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;2.5878,-.7028,0;1.7727,-2.5349,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;1.1757,-1.7263,0;;1.323,4.4286,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.138,-2.3418,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;-.2237,-2.7469,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.1813,-1.8326,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.6718,-1.4593,0;3.0674,-2.8315,0;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;2.791,-.246,0;1.5715,-2.9926,0;.8174,2.6933,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.3406,-2.7989,0;-.9355,-1.8846,0;-1.5952,-2.1392,0;-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;-.4263,-3.204,0;.2334,-2.9494,0;.072,3.9987,0;
Duplicates	CHEMBL5189397_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189397_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189397_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189397_s0.sdf