CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194739 (2537371)

Formula C₁₉H₂₂Cl₂N₂O

MW 365.3

InChIKey WISMSSFFUIFGKV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 6.078

PSA 44.89

MR 100.52

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.37507

PM7_Total_Energy_ev -3833.24253

PM7_Electronic_Energy_ev -29163.90073

PM7_Dipole_Debye 1.73494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 378.76

PM7_COSMO_Volue_cubic_ang 429.45

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.8821089225977623

OPENEYE_Name 4-(2,4-dichlorophenyl)-~{N}-(4,4-dimethylcyclohexyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCC(CC3)(C)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)NC1CCC(CC1)(C)C

InChI 1/C19H22Cl2N2O/c1-19(2)7-5-14(6-8-19)23-18(24)17-9-12(11-22-17)15-4-3-13(20)10-16(15)21/h3-4,9-11,14,22H,5-8H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H22Cl2N2O/c1-19(2)7-5-14(6-8-19)23-18(24)17-9-12(11-22-17)15-4-3-13(20)10-16(15)21/h3-4,9-11,14,22H,5-8H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:18,19,2,1,12,13,14,15,3,4,5,7,8,16,6,9,10,11,17,23,24,20,21,22/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;s12;s13;s12s13;s14s15;s17;s17;s5s10;s11s16;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-4.1298,2.7394,0;-2.6597,3.6608,0;-4.6637,3.5911,0;-3.1936,4.5126,0;-3.1306,2.7786,0;-4.1983,4.482,0;-5.8644,5.0172,0;-3.9537,6.2149,0;.5008,1.5426,0;-1.466,2.2385,0;-2.0006,.591,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-4.0243,2.2507,0;-4.593,2.551,0;-2.2883,3.9956,0;-2.2659,3.3528,0;-5.0341,3.2553,0;-5.0593,3.8969,0;-3.2963,5.0019,0;-2.7299,4.6996,0;-3.199,2.2833,0;-6.0173,4.5412,0;-5.7115,5.4933,0;-6.3405,5.1702,0;-4.4488,6.2847,0;-3.4586,6.145,0;-3.8838,6.7099,0;.5,2.0426,0;-1.0946,2.5732,0;

Duplicates CHEMBL5194739

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194739.sdf

Formula	C₁₉H₂₂Cl₂N₂O
MW	365.3
InChIKey	WISMSSFFUIFGKV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	6.078
PSA	44.89
MR	100.52
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.37507
PM7_Total_Energy_ev	-3833.24253
PM7_Electronic_Energy_ev	-29163.90073
PM7_Dipole_Debye	1.73494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	378.76
PM7_COSMO_Volue_cubic_ang	429.45
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.8821089225977623
OPENEYE_Name	4-(2,4-dichlorophenyl)-~{N}-(4,4-dimethylcyclohexyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCC(CC3)(C)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)NC1CCC(CC1)(C)C
InChI	1/C19H22Cl2N2O/c1-19(2)7-5-14(6-8-19)23-18(24)17-9-12(11-22-17)15-4-3-13(20)10-16(15)21/h3-4,9-11,14,22H,5-8H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H22Cl2N2O/c1-19(2)7-5-14(6-8-19)23-18(24)17-9-12(11-22-17)15-4-3-13(20)10-16(15)21/h3-4,9-11,14,22H,5-8H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:18,19,2,1,12,13,14,15,3,4,5,7,8,16,6,9,10,11,17,23,24,20,21,22/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;s12;s13;s12s13;s14s15;s17;s17;s5s10;s11s16;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-4.1298,2.7394,0;-2.6597,3.6608,0;-4.6637,3.5911,0;-3.1936,4.5126,0;-3.1306,2.7786,0;-4.1983,4.482,0;-5.8644,5.0172,0;-3.9537,6.2149,0;.5008,1.5426,0;-1.466,2.2385,0;-2.0006,.591,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-4.0243,2.2507,0;-4.593,2.551,0;-2.2883,3.9956,0;-2.2659,3.3528,0;-5.0341,3.2553,0;-5.0593,3.8969,0;-3.2963,5.0019,0;-2.7299,4.6996,0;-3.199,2.2833,0;-6.0173,4.5412,0;-5.7115,5.4933,0;-6.3405,5.1702,0;-4.4488,6.2847,0;-3.4586,6.145,0;-3.8838,6.7099,0;.5,2.0426,0;-1.0946,2.5732,0;
Duplicates	CHEMBL5194739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194739.sdf