CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197575 (2540455)

Formula C₁₅H₁₇ClN₂O₂S

MW 324.82

InChIKey ZCOKNZRJPZBZES-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.3891

PSA 92.59

MR 87.6716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.71507

PM7_Total_Energy_ev -3478.77138

PM7_Electronic_Energy_ev -23661.23021

PM7_Dipole_Debye 2.80954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 348.86

PM7_COSMO_Volue_cubic_ang 366.33

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.678563624678663

OPENEYE_Name 2-amino-5-(4-chlorophenyl)-~{N}-(2-ethoxyethyl)thiophene-3-carboxamide

SMILES c1cc(ccc1c2cc(c(s2)N)C(=O)NCCOCC)Cl

Canonical_SMILES CCOCCNC(=O)c1cc(sc1N)c1ccc(cc1)Cl

InChI 1/C15H17ClN2O2S/c1-2-20-8-7-18-15(19)12-9-13(21-14(12)17)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8,17H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H17ClN2O2S/c1-2-20-8-7-18-15(19)12-9-13(21-14(12)17)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8,17H2,1H3,(H,18,19)

AuxInfo 1/1/N:12,14,1,2,3,4,13,15,5,6,8,7,9,10,11,21,16,17,18,19,20/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;;s12;s13;s10;s11s13;d11;s14s15;s9s10;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-3.7928,-2.2394,0;.1858,-1.8261,0;-2.7981,-2.1361,0;-.8088,-1.9294,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.583,-.7064,0;-1.8035,-2.0328,0;.5008,1.5426,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;-3.7411,-2.7367,0;-3.8444,-1.7421,0;-4.2901,-2.2911,0;.1342,-1.3288,0;.2375,-2.3234,0;-2.8498,-1.6388,0;-2.7465,-2.6334,0;-.7572,-2.4268,0;-.8605,-1.4321,0;2.3694,1.7484,0;2.6359,.9244,0;1.4739,-2.1276,0;

Duplicates CHEMBL5197575

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197575.sdf

Formula	C₁₅H₁₇ClN₂O₂S
MW	324.82
InChIKey	ZCOKNZRJPZBZES-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.3891
PSA	92.59
MR	87.6716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.71507
PM7_Total_Energy_ev	-3478.77138
PM7_Electronic_Energy_ev	-23661.23021
PM7_Dipole_Debye	2.80954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	348.86
PM7_COSMO_Volue_cubic_ang	366.33
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.678563624678663
OPENEYE_Name	2-amino-5-(4-chlorophenyl)-~{N}-(2-ethoxyethyl)thiophene-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(s2)N)C(=O)NCCOCC)Cl
Canonical_SMILES	CCOCCNC(=O)c1cc(sc1N)c1ccc(cc1)Cl
InChI	1/C15H17ClN2O2S/c1-2-20-8-7-18-15(19)12-9-13(21-14(12)17)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8,17H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H17ClN2O2S/c1-2-20-8-7-18-15(19)12-9-13(21-14(12)17)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8,17H2,1H3,(H,18,19)
AuxInfo	1/1/N:12,14,1,2,3,4,13,15,5,6,8,7,9,10,11,21,16,17,18,19,20/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;;s12;s13;s10;s11s13;d11;s14s15;s9s10;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-3.7928,-2.2394,0;.1858,-1.8261,0;-2.7981,-2.1361,0;-.8088,-1.9294,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.583,-.7064,0;-1.8035,-2.0328,0;.5008,1.5426,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;-3.7411,-2.7367,0;-3.8444,-1.7421,0;-4.2901,-2.2911,0;.1342,-1.3288,0;.2375,-2.3234,0;-2.8498,-1.6388,0;-2.7465,-2.6334,0;-.7572,-2.4268,0;-.8605,-1.4321,0;2.3694,1.7484,0;2.6359,.9244,0;1.4739,-2.1276,0;
Duplicates	CHEMBL5197575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197575.sdf