CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191930 (2534280)

Formula C₂₀H₁₈ClN₃OS

MW 383.89

InChIKey OKCUGHZLTXSJFZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

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 4.95

logP 5.8434

PSA 73.47

MR 110.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.622

PM7_Total_Energy_ev -3996.50736

PM7_Electronic_Energy_ev -31413.36207

PM7_Dipole_Debye 3.92879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 386.39

PM7_COSMO_Volue_cubic_ang 438.08

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.942391362560717

OPENEYE_Name (2~{S})-~{N}-(3-chlorophenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccccc1

InChI 1/C20H18ClN3OS/c21-15-8-4-9-16(12-15)22-20(25)24-11-5-10-18(24)19-23-17(13-26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H,22,25)/f/h22H

InChI_3D 1S/C20H18ClN3OS/c21-15-8-4-9-16(12-15)22-20(25)24-11-5-10-18(24)19-23-17(13-26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H,22,25)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,5,6,8,7,18,19,9,10,11,13,12,14,20,15,16,26,23,21,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10s11;;;;s17;s17;s15s18;s14d15;s16s19s20;s12s16;d16;s10s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;4.2824,5.9682,0;-1.589,-.7077,0;-.1867,-1.7294,0;4.1776,4.9737,0;5.202,6.3742,0;5.9027,4.787,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;6.0168,5.7856,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;.5007,1.5426,0;6.9316,6.1895,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;3.8784,6.2628,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.7202,4.7718,0;5.2543,6.8715,0;6.3054,4.4906,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;

Duplicates CHEMBL5191930

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191930.sdf

Formula	C₂₀H₁₈ClN₃OS
MW	383.89
InChIKey	OKCUGHZLTXSJFZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
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	4.95
logP	5.8434
PSA	73.47
MR	110.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.622
PM7_Total_Energy_ev	-3996.50736
PM7_Electronic_Energy_ev	-31413.36207
PM7_Dipole_Debye	3.92879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	386.39
PM7_COSMO_Volue_cubic_ang	438.08
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.942391362560717
OPENEYE_Name	(2~{S})-~{N}-(3-chlorophenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccccc1
InChI	1/C20H18ClN3OS/c21-15-8-4-9-16(12-15)22-20(25)24-11-5-10-18(24)19-23-17(13-26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H,22,25)/f/h22H
InChI_3D	1S/C20H18ClN3OS/c21-15-8-4-9-16(12-15)22-20(25)24-11-5-10-18(24)19-23-17(13-26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H,22,25)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,5,6,8,7,18,19,9,10,11,13,12,14,20,15,16,26,23,21,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10s11;;;;s17;s17;s15s18;s14d15;s16s19s20;s12s16;d16;s10s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;4.2824,5.9682,0;-1.589,-.7077,0;-.1867,-1.7294,0;4.1776,4.9737,0;5.202,6.3742,0;5.9027,4.787,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;6.0168,5.7856,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;.5007,1.5426,0;6.9316,6.1895,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;3.8784,6.2628,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.7202,4.7718,0;5.2543,6.8715,0;6.3054,4.4906,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;
Duplicates	CHEMBL5191930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191930.sdf