CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188046 (2529985)

Formula C₁₉H₁₇ClN₂OS

MW 356.87

InChIKey OZFKDAKVEVCBCL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.5953

PSA 83.36

MR 101.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.38577

PM7_Total_Energy_ev -3674.72197

PM7_Electronic_Energy_ev -27411.49918

PM7_Dipole_Debye 1.51866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 363.11

PM7_COSMO_Volue_cubic_ang 419.18

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 2.7263877846391353

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

SMILES c1ccc(cc1)CCNC(=O)c2cc(sc2N)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)c1sc(c(c1)C(=O)NCCc1ccccc1)N

InChI 1/C19H17ClN2OS/c20-15-8-6-14(7-9-15)17-12-16(18(21)24-17)19(23)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,21H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H17ClN2OS/c20-15-8-6-14(7-9-15)17-12-16(18(21)24-17)19(23)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,21H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,18,19,10,13,11,14,12,15,16,17,24,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s10;d6s7;s8d9;d10s11;d12;s12;s13;s18;s16;s17s19;d17;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;/rC:5.5231,-4.7634,0;4.5287,-4.8697,0;5.9336,-3.8516,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.9389,-4.0557,0;5.3437,-3.0376,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;4.3434,-3.1356,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;3.7566,-2.3258,0;3.1698,-1.5161,0;2.2648,1.2595,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-4.1211,2.1895,0;5.8165,-5.1683,0;4.3255,-5.3265,0;6.431,-3.8006,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.4417,-4.1089,0;5.549,-2.5817,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;3.3517,-2.6193,0;4.1614,-2.0324,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.3694,1.7484,0;2.6359,.9244,0;2.7869,-.2499,0;

Duplicates CHEMBL5188046

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188046.sdf

Formula	C₁₉H₁₇ClN₂OS
MW	356.87
InChIKey	OZFKDAKVEVCBCL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.5953
PSA	83.36
MR	101.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.38577
PM7_Total_Energy_ev	-3674.72197
PM7_Electronic_Energy_ev	-27411.49918
PM7_Dipole_Debye	1.51866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	363.11
PM7_COSMO_Volue_cubic_ang	419.18
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	2.7263877846391353
OPENEYE_Name	2-amino-5-(4-chlorophenyl)-~{N}-(2-phenylethyl)thiophene-3-carboxamide
SMILES	c1ccc(cc1)CCNC(=O)c2cc(sc2N)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)c1sc(c(c1)C(=O)NCCc1ccccc1)N
InChI	1/C19H17ClN2OS/c20-15-8-6-14(7-9-15)17-12-16(18(21)24-17)19(23)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,21H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H17ClN2OS/c20-15-8-6-14(7-9-15)17-12-16(18(21)24-17)19(23)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11,21H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,18,19,10,13,11,14,12,15,16,17,24,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s10;d6s7;s8d9;d10s11;d12;s12;s13;s18;s16;s17s19;d17;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;/rC:5.5231,-4.7634,0;4.5287,-4.8697,0;5.9336,-3.8516,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.9389,-4.0557,0;5.3437,-3.0376,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;4.3434,-3.1356,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;3.7566,-2.3258,0;3.1698,-1.5161,0;2.2648,1.2595,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-4.1211,2.1895,0;5.8165,-5.1683,0;4.3255,-5.3265,0;6.431,-3.8006,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.4417,-4.1089,0;5.549,-2.5817,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;3.3517,-2.6193,0;4.1614,-2.0324,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.3694,1.7484,0;2.6359,.9244,0;2.7869,-.2499,0;
Duplicates	CHEMBL5188046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188046.sdf