CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198050 (2540955)

Formula C₁₉H₁₃N₅

MW 311.35

InChIKey MPUAPPQVLLLHKH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.31318

PSA 77.39

MR 93.5834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.17536

PM7_Total_Energy_ev -3437.62704

PM7_Electronic_Energy_ev -25042.75954

PM7_Dipole_Debye 9.14507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 334.31

PM7_COSMO_Volue_cubic_ang 366.91

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.1553879310344826

OPENEYE_Name 4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2ccc3c(c2)c(n[nH]3)c4ccncc4

Canonical_SMILES N#Cc1ccc(cc1)Nc1ccc2c(c1)c(n[nH]2)c1ccncc1

InChI 1/C19H13N5/c20-12-13-1-3-15(4-2-13)22-16-5-6-18-17(11-16)19(24-23-18)14-7-9-21-10-8-14/h1-11,22H,(H,23,24)/f/h23H

InChI_3D 1S/C19H13N5/c20-12-13-1-3-15(4-2-13)22-16-5-6-18-17(11-16)19(24-23-18)14-7-9-21-10-8-14/h1-11,22H,(H,23,24)

AuxInfo 1/1/N:2,3,5,6,7,4,8,9,11,12,10,1,13,15,17,18,14,16,19,20,21,24,23,22/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;;d8;s9;s1s2d3;s10;s8d9;s4d14;s5d6;s7d10;s14s15;t1;s11d12;d19;s16s22;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:-4.9913,1.8732,0;-3.2607,1.8782,0;-4.1261,.3744,0;.868,1.5137,0;-2.3894,1.3768,0;-3.2548,-.127,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-4.1246,1.3744,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;-2.3821,.3717,0;;2.6938,-.3126,0;-5.858,2.372,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-3.2621,2.3782,0;-4.5591,.1244,0;.868,2.0137,0;-1.9575,1.6287,0;-3.2556,-.627,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;-.8646,-1.0012,0;

Duplicates CHEMBL5198050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198050.sdf

Formula	C₁₉H₁₃N₅
MW	311.35
InChIKey	MPUAPPQVLLLHKH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.31318
PSA	77.39
MR	93.5834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.17536
PM7_Total_Energy_ev	-3437.62704
PM7_Electronic_Energy_ev	-25042.75954
PM7_Dipole_Debye	9.14507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	334.31
PM7_COSMO_Volue_cubic_ang	366.91
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.1553879310344826
OPENEYE_Name	4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2ccc3c(c2)c(n[nH]3)c4ccncc4
Canonical_SMILES	N#Cc1ccc(cc1)Nc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C19H13N5/c20-12-13-1-3-15(4-2-13)22-16-5-6-18-17(11-16)19(24-23-18)14-7-9-21-10-8-14/h1-11,22H,(H,23,24)/f/h23H
InChI_3D	1S/C19H13N5/c20-12-13-1-3-15(4-2-13)22-16-5-6-18-17(11-16)19(24-23-18)14-7-9-21-10-8-14/h1-11,22H,(H,23,24)
AuxInfo	1/1/N:2,3,5,6,7,4,8,9,11,12,10,1,13,15,17,18,14,16,19,20,21,24,23,22/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;;d8;s9;s1s2d3;s10;s8d9;s4d14;s5d6;s7d10;s14s15;t1;s11d12;d19;s16s22;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:-4.9913,1.8732,0;-3.2607,1.8782,0;-4.1261,.3744,0;.868,1.5137,0;-2.3894,1.3768,0;-3.2548,-.127,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-4.1246,1.3744,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;-2.3821,.3717,0;;2.6938,-.3126,0;-5.858,2.372,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-3.2621,2.3782,0;-4.5591,.1244,0;.868,2.0137,0;-1.9575,1.6287,0;-3.2556,-.627,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5198050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198050.sdf