CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191290 (2533589)

Formula C₁₇H₁₇ClN₆O

MW 356.81

InChIKey TXIGQIHNBLCHRY-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.0413

PSA 77.15

MR 104.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.70671

PM7_Total_Energy_ev -3995.38497

PM7_Electronic_Energy_ev -30065.77897

PM7_Dipole_Debye 5.49499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 355.21

PM7_COSMO_Volue_cubic_ang 398.68

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.6088481915435557

OPENEYE_Name 4-(3-chloro-2-pyridyl)-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4)Cl

Canonical_SMILES O=C(N1CCN(CC1)c1ncccc1Cl)Nc1ccc2c(c1)cn[nH]2

InChI 1/C17H17ClN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-3-4-15-12(10-13)11-20-22-15/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)/f/h21-22H

InChI_3D 1S/C17H17ClN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-3-4-15-12(10-13)11-20-22-15/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)

AuxInfo 1/1/N:1,4,3,2,6,14,15,16,17,5,7,8,10,11,9,12,13,25,18,19,23,20,21,22,24/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s5s7;s2d8;s3d5;s4;d11;;;;s14;s15;d6s12;d7;s9s19;s12s14s15;s13s16s17;s10s13;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s20;s23;/rC:-6.0647,-4.5239,0;.868,1.5137,0;0,1.0058,0;-5.195,-5.0176,0;.868,-.4979,0;-6.069,-3.5187,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-4.3297,-4.5164,0;-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;-5.2037,-3.0073,0;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;-3.4622,-5.0139,0;-6.4962,-4.7764,0;.868,2.0137,0;-.4337,1.2545,0;-5.1928,-5.5176,0;.8677,-.9979,0;-6.5039,-3.2719,0;2.8483,-.7881,0;-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;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5191290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191290.sdf

Formula	C₁₇H₁₇ClN₆O
MW	356.81
InChIKey	TXIGQIHNBLCHRY-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.0413
PSA	77.15
MR	104.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.70671
PM7_Total_Energy_ev	-3995.38497
PM7_Electronic_Energy_ev	-30065.77897
PM7_Dipole_Debye	5.49499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	355.21
PM7_COSMO_Volue_cubic_ang	398.68
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.6088481915435557
OPENEYE_Name	4-(3-chloro-2-pyridyl)-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4)Cl
Canonical_SMILES	O=C(N1CCN(CC1)c1ncccc1Cl)Nc1ccc2c(c1)cn[nH]2
InChI	1/C17H17ClN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-3-4-15-12(10-13)11-20-22-15/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C17H17ClN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-3-4-15-12(10-13)11-20-22-15/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)
AuxInfo	1/1/N:1,4,3,2,6,14,15,16,17,5,7,8,10,11,9,12,13,25,18,19,23,20,21,22,24/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s5s7;s2d8;s3d5;s4;d11;;;;s14;s15;d6s12;d7;s9s19;s12s14s15;s13s16s17;s10s13;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s20;s23;/rC:-6.0647,-4.5239,0;.868,1.5137,0;0,1.0058,0;-5.195,-5.0176,0;.868,-.4979,0;-6.069,-3.5187,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-4.3297,-4.5164,0;-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;-5.2037,-3.0073,0;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;-3.4622,-5.0139,0;-6.4962,-4.7764,0;.868,2.0137,0;-.4337,1.2545,0;-5.1928,-5.5176,0;.8677,-.9979,0;-6.5039,-3.2719,0;2.8483,-.7881,0;-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;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5191290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191290.sdf