CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198561 (2541483)

Formula C₁₈H₁₉ClN₆O

MW 370.84

InChIKey NJNAWYLWFUAAIH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.0517

PSA 66.29

MR 109.476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.26554

PM7_Total_Energy_ev -4145.14614

PM7_Electronic_Energy_ev -31470.73444

PM7_Dipole_Debye 1.58909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 381.61

PM7_COSMO_Volue_cubic_ang 419.3

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.4979096700726333

OPENEYE_Name 4-(5-chloro-2-pyridyl)-~{N}-(1-methylindazol-6-yl)piperazine-1-carboxamide

SMILES c1cc(cc2c1cnn2C)NC(=O)N3CCN(CC3)c4ccc(cn4)Cl

Canonical_SMILES Clc1ccc(nc1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)nc2

InChI 1/C18H19ClN6O/c1-23-16-10-15(4-2-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-3-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)/f/h22H

InChI_3D 1S/C18H19ClN6O/c1-23-16-10-15(4-2-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-3-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)

AuxInfo 1/1/N:18,1,3,2,4,14,15,16,17,5,6,7,8,11,10,9,12,13,26,19,20,24,21,22,23,25/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1s6;s5d8;s2d5;s3d7;s4;;;;s14;s15;;s7d12;d6;s9s18s20;s12s14s15;s13s16s17;s10s13;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s24;/rC:.868,-.4979,0;;-6.0782,4.4985,0;-5.2108,4.0009,0;.868,1.5137,0;2.6938,-.3126,0;-6.9458,2.9958,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-6.9458,4.001,0;-5.2108,2.9957,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;3.0029,2.2678,0;-6.0783,2.4881,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-7.811,4.5023,0;.8677,-.9979,0;-.4327,-.2506,0;-6.0782,4.9985,0;-4.7781,4.2516,0;.868,2.0137,0;2.8483,-.7881,0;-7.3796,2.7471,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.8689,2.0033,0;

Duplicates CHEMBL5198561

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198561.sdf

Formula	C₁₈H₁₉ClN₆O
MW	370.84
InChIKey	NJNAWYLWFUAAIH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.0517
PSA	66.29
MR	109.476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.26554
PM7_Total_Energy_ev	-4145.14614
PM7_Electronic_Energy_ev	-31470.73444
PM7_Dipole_Debye	1.58909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	381.61
PM7_COSMO_Volue_cubic_ang	419.3
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.4979096700726333
OPENEYE_Name	4-(5-chloro-2-pyridyl)-~{N}-(1-methylindazol-6-yl)piperazine-1-carboxamide
SMILES	c1cc(cc2c1cnn2C)NC(=O)N3CCN(CC3)c4ccc(cn4)Cl
Canonical_SMILES	Clc1ccc(nc1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)nc2
InChI	1/C18H19ClN6O/c1-23-16-10-15(4-2-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-3-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C18H19ClN6O/c1-23-16-10-15(4-2-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-3-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)
AuxInfo	1/1/N:18,1,3,2,4,14,15,16,17,5,6,7,8,11,10,9,12,13,26,19,20,24,21,22,23,25/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1s6;s5d8;s2d5;s3d7;s4;;;;s14;s15;;s7d12;d6;s9s18s20;s12s14s15;s13s16s17;s10s13;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s24;/rC:.868,-.4979,0;;-6.0782,4.4985,0;-5.2108,4.0009,0;.868,1.5137,0;2.6938,-.3126,0;-6.9458,2.9958,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-6.9458,4.001,0;-5.2108,2.9957,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;3.0029,2.2678,0;-6.0783,2.4881,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-7.811,4.5023,0;.8677,-.9979,0;-.4327,-.2506,0;-6.0782,4.9985,0;-4.7781,4.2516,0;.868,2.0137,0;2.8483,-.7881,0;-7.3796,2.7471,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.8689,2.0033,0;
Duplicates	CHEMBL5198561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198561.sdf