CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191724 (2534057)

Formula C₁₈H₁₉ClN₆O

MW 370.84

InChIKey SKGAGRXFWASGQD-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 71.96857

PM7_Total_Energy_ev -4145.03449

PM7_Electronic_Energy_ev -31301.16633

PM7_Dipole_Debye 3.90922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 380.59

PM7_COSMO_Volue_cubic_ang 418.42

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.5330247027994375

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

SMILES c1cc(cc2c1n(nc2)C)NC(=O)N3CCN(CC3)c4ccc(cn4)Cl

Canonical_SMILES Clc1ccc(nc1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)cnn2C

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

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

AuxInfo 1/1/N:18,3,2,1,4,14,15,16,17,5,6,7,8,11,10,9,12,13,26,19,20,24,21,22,23,25/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s1d8;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:.868,1.5137,0;0,1.0058,0;-6.0692,-3.5084,0;-5.2038,-3.0072,0;.868,-.4979,0;2.6938,-.3126,0;-5.2039,-5.0124,0;1.736,-.0013,0;1.736,1.0058,0;;-6.0736,-4.5084,0;-4.334,-3.5112,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;3.0029,2.2678,0;-4.3297,-4.5163,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4687,-3.01,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-6.9411,-5.0058,0;.868,2.0137,0;-.4337,1.2545,0;-6.5018,-3.2578,0;-5.2037,-2.5072,0;.8677,-.9979,0;2.8483,-.7881,0;-5.2061,-5.5124,0;-3.965,-2.0984,0;-3.645,-1.5405,0;-2.2818,-3.894,0;-2.9249,-3.894,0;-2.9258,-1.1243,0;-2.2838,-1.1215,0;-1.241,-2.9218,0;-1.5629,-3.4773,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.2987,-.2518,0;

Duplicates CHEMBL5191724

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191724.sdf

Formula	C₁₈H₁₉ClN₆O
MW	370.84
InChIKey	SKGAGRXFWASGQD-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	71.96857
PM7_Total_Energy_ev	-4145.03449
PM7_Electronic_Energy_ev	-31301.16633
PM7_Dipole_Debye	3.90922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	380.59
PM7_COSMO_Volue_cubic_ang	418.42
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.5330247027994375
OPENEYE_Name	4-(5-chloro-2-pyridyl)-~{N}-(1-methylindazol-5-yl)piperazine-1-carboxamide
SMILES	c1cc(cc2c1n(nc2)C)NC(=O)N3CCN(CC3)c4ccc(cn4)Cl
Canonical_SMILES	Clc1ccc(nc1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)cnn2C
InChI	1/C18H19ClN6O/c1-23-16-4-3-15(10-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-2-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C18H19ClN6O/c1-23-16-4-3-15(10-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-2-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)
AuxInfo	1/1/N:18,3,2,1,4,14,15,16,17,5,6,7,8,11,10,9,12,13,26,19,20,24,21,22,23,25/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s1d8;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:.868,1.5137,0;0,1.0058,0;-6.0692,-3.5084,0;-5.2038,-3.0072,0;.868,-.4979,0;2.6938,-.3126,0;-5.2039,-5.0124,0;1.736,-.0013,0;1.736,1.0058,0;;-6.0736,-4.5084,0;-4.334,-3.5112,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;3.0029,2.2678,0;-4.3297,-4.5163,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4687,-3.01,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-6.9411,-5.0058,0;.868,2.0137,0;-.4337,1.2545,0;-6.5018,-3.2578,0;-5.2037,-2.5072,0;.8677,-.9979,0;2.8483,-.7881,0;-5.2061,-5.5124,0;-3.965,-2.0984,0;-3.645,-1.5405,0;-2.2818,-3.894,0;-2.9249,-3.894,0;-2.9258,-1.1243,0;-2.2838,-1.1215,0;-1.241,-2.9218,0;-1.5629,-3.4773,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5191724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191724.sdf