CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195227 (2537917)

Formula C₁₉H₁₆ClFN₄OS

MW 402.87

InChIKey ODMCCUNIBOWXJG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.3775

PSA 86.36

MR 108.62

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.24266

PM7_Total_Energy_ev -4498.31121

PM7_Electronic_Energy_ev -34137.5399

PM7_Dipole_Debye 4.37486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 384.37

PM7_COSMO_Volue_cubic_ang 442.47

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.14728711790393

OPENEYE_Name (2~{S})-~{N}-(2-chloro-3-pyridyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide

SMILES c1cc(c(nc1)Cl)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccnc1Cl

InChI 1/C19H16ClFN4OS/c20-17-14(3-1-9-22-17)24-19(26)25-10-2-4-16(25)18-23-15(11-27-18)12-5-7-13(21)8-6-12/h1,3,5-9,11,16H,2,4,10H2,(H,24,26)/f/h24H

InChI_3D 1S/C19H16ClFN4OS/c20-17-14(3-1-9-22-17)24-19(26)25-10-2-4-16(25)18-23-15(11-27-18)12-5-7-13(21)8-6-12/h1,3,5-9,11,16H,2,4,10H2,(H,24,26)/t16-/m0/s1

AuxInfo 1/1/N:1,16,4,17,2,3,5,6,7,18,8,9,11,10,12,19,13,14,15,27,25,20,21,23,22,24,26/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOFSClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4;s5d6;d8s9;d10;;;;s16;s16;s14s17;d7s13;s12d14;s15s18s19;s10s15;d15;s11;s8s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s23;/rC:-.8675,.4975,0;4.3645,-6.6909,0;2.8635,-7.5611,0;;4.8686,-7.5605,0;3.3677,-8.4307,0;-.8675,1.5027,0;1.8683,-5.7264,0;3.3644,-6.6956,0;.8675,.4975,0;4.3728,-8.4348,0;2.8629,-5.8305,0;.8675,1.5027,0;2.5224,-4.2448,0;1.7313,-1.0038,0;4.183,-1.8425,0;3.6823,-2.7098,0;3.5119,-1.1012,0;2.7021,-2.504,0;0,2.0104,0;3.2673,-4.9144,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;4.8744,-9.2999,0;1.6539,-4.7494,0;1.735,2.0001,0;-1.3001,.2469,0;4.613,-6.257,0;2.3635,-7.5613,0;0,-.5,0;5.3686,-7.5581,0;3.1172,-8.8634,0;-1.3012,1.7514,0;1.535,-6.0992,0;4.5878,-2.136,0;4.5169,-1.4703,0;3.5286,-3.1856,0;4.1393,-2.9128,0;3.9162,-.807,0;3.2625,-.6678,0;2.2021,-2.5046,0;2.1662,.2456,0;

Duplicates CHEMBL5195227

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195227.sdf

Formula	C₁₉H₁₆ClFN₄OS
MW	402.87
InChIKey	ODMCCUNIBOWXJG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.3775
PSA	86.36
MR	108.62
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.24266
PM7_Total_Energy_ev	-4498.31121
PM7_Electronic_Energy_ev	-34137.5399
PM7_Dipole_Debye	4.37486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	384.37
PM7_COSMO_Volue_cubic_ang	442.47
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.14728711790393
OPENEYE_Name	(2~{S})-~{N}-(2-chloro-3-pyridyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(nc1)Cl)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccnc1Cl
InChI	1/C19H16ClFN4OS/c20-17-14(3-1-9-22-17)24-19(26)25-10-2-4-16(25)18-23-15(11-27-18)12-5-7-13(21)8-6-12/h1,3,5-9,11,16H,2,4,10H2,(H,24,26)/f/h24H
InChI_3D	1S/C19H16ClFN4OS/c20-17-14(3-1-9-22-17)24-19(26)25-10-2-4-16(25)18-23-15(11-27-18)12-5-7-13(21)8-6-12/h1,3,5-9,11,16H,2,4,10H2,(H,24,26)/t16-/m0/s1
AuxInfo	1/1/N:1,16,4,17,2,3,5,6,7,18,8,9,11,10,12,19,13,14,15,27,25,20,21,23,22,24,26/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOFSClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4;s5d6;d8s9;d10;;;;s16;s16;s14s17;d7s13;s12d14;s15s18s19;s10s15;d15;s11;s8s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s23;/rC:-.8675,.4975,0;4.3645,-6.6909,0;2.8635,-7.5611,0;;4.8686,-7.5605,0;3.3677,-8.4307,0;-.8675,1.5027,0;1.8683,-5.7264,0;3.3644,-6.6956,0;.8675,.4975,0;4.3728,-8.4348,0;2.8629,-5.8305,0;.8675,1.5027,0;2.5224,-4.2448,0;1.7313,-1.0038,0;4.183,-1.8425,0;3.6823,-2.7098,0;3.5119,-1.1012,0;2.7021,-2.504,0;0,2.0104,0;3.2673,-4.9144,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;4.8744,-9.2999,0;1.6539,-4.7494,0;1.735,2.0001,0;-1.3001,.2469,0;4.613,-6.257,0;2.3635,-7.5613,0;0,-.5,0;5.3686,-7.5581,0;3.1172,-8.8634,0;-1.3012,1.7514,0;1.535,-6.0992,0;4.5878,-2.136,0;4.5169,-1.4703,0;3.5286,-3.1856,0;4.1393,-2.9128,0;3.9162,-.807,0;3.2625,-.6678,0;2.2021,-2.5046,0;2.1662,.2456,0;
Duplicates	CHEMBL5195227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195227.sdf