CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187271 (2529167)

Formula C₂₀H₁₅N₅

MW 325.37

InChIKey YILNWNTWLAQENW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

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 2.93

logP 4.62158

PSA 77.39

MR 98.5494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.77545

PM7_Total_Energy_ev -3587.73531

PM7_Electronic_Energy_ev -27442.16308

PM7_Dipole_Debye 4.13136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 348.01

PM7_COSMO_Volue_cubic_ang 390.55

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.025737399463807

OPENEYE_Name 2-[[3-(2-methyl-4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile

SMILES C(#N)c1ccccc1Nc2ccc3c(c2)c(n[nH]3)c4ccnc(c4)C

Canonical_SMILES N#Cc1ccccc1Nc1ccc2c(c1)c(n[nH]2)c1ccnc(c1)C

InChI 1/C20H15N5/c1-13-10-14(8-9-22-13)20-17-11-16(6-7-19(17)24-25-20)23-18-5-3-2-4-15(18)12-21/h2-11,23H,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H15N5/c1-13-10-14(8-9-22-13)20-17-11-16(6-7-19(17)24-25-20)23-18-5-3-2-4-15(18)12-21/h2-11,23H,1H3,(H,24,25)

AuxInfo 1/1/N:20,2,3,4,6,7,5,8,11,10,9,1,19,14,12,16,13,17,15,18,21,22,25,24,23/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;;;d8;s1d4;s9;s8d10;s5d13;s7d9;d6s12;s13s14;s10;s19;t1;s11d19;d18;s15s23;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s24;s25;/rC:-3.2479,-1.8898,0;-1.5101,-3.8875,0;-.6433,-3.3888,0;-2.3783,-3.3912,0;.868,1.5137,0;-.6447,-2.3836,0;0,1.0058,0;3.9815,-1.4688,0;.868,-.4979,0;2.3314,-2.0049,0;4.2921,-2.4248,0;-2.3797,-2.386,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;2.6938,-.3126,0;2.642,-2.9609,0;1.9706,-3.702,0;-4.1161,-1.3936,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-1.5094,-4.3875,0;-.2103,-3.6388,0;-2.8106,-3.6425,0;.868,2.0137,0;-.2113,-2.1343,0;-.4337,1.2545,0;4.3156,-1.0968,0;.8677,-.9979,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3412,-4.0377,0;1.635,-4.0726,0;1.6001,-3.3663,0;2.8483,1.7923,0;-1.9477,-.6277,0;

Duplicates CHEMBL5187271

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187271.sdf

Formula	C₂₀H₁₅N₅
MW	325.37
InChIKey	YILNWNTWLAQENW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
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	2.93
logP	4.62158
PSA	77.39
MR	98.5494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.77545
PM7_Total_Energy_ev	-3587.73531
PM7_Electronic_Energy_ev	-27442.16308
PM7_Dipole_Debye	4.13136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	348.01
PM7_COSMO_Volue_cubic_ang	390.55
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.025737399463807
OPENEYE_Name	2-[[3-(2-methyl-4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile
SMILES	C(#N)c1ccccc1Nc2ccc3c(c2)c(n[nH]3)c4ccnc(c4)C
Canonical_SMILES	N#Cc1ccccc1Nc1ccc2c(c1)c(n[nH]2)c1ccnc(c1)C
InChI	1/C20H15N5/c1-13-10-14(8-9-22-13)20-17-11-16(6-7-19(17)24-25-20)23-18-5-3-2-4-15(18)12-21/h2-11,23H,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H15N5/c1-13-10-14(8-9-22-13)20-17-11-16(6-7-19(17)24-25-20)23-18-5-3-2-4-15(18)12-21/h2-11,23H,1H3,(H,24,25)
AuxInfo	1/1/N:20,2,3,4,6,7,5,8,11,10,9,1,19,14,12,16,13,17,15,18,21,22,25,24,23/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;;;d8;s1d4;s9;s8d10;s5d13;s7d9;d6s12;s13s14;s10;s19;t1;s11d19;d18;s15s23;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s24;s25;/rC:-3.2479,-1.8898,0;-1.5101,-3.8875,0;-.6433,-3.3888,0;-2.3783,-3.3912,0;.868,1.5137,0;-.6447,-2.3836,0;0,1.0058,0;3.9815,-1.4688,0;.868,-.4979,0;2.3314,-2.0049,0;4.2921,-2.4248,0;-2.3797,-2.386,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;2.6938,-.3126,0;2.642,-2.9609,0;1.9706,-3.702,0;-4.1161,-1.3936,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-1.5094,-4.3875,0;-.2103,-3.6388,0;-2.8106,-3.6425,0;.868,2.0137,0;-.2113,-2.1343,0;-.4337,1.2545,0;4.3156,-1.0968,0;.8677,-.9979,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3412,-4.0377,0;1.635,-4.0726,0;1.6001,-3.3663,0;2.8483,1.7923,0;-1.9477,-.6277,0;
Duplicates	CHEMBL5187271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187271.sdf