CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196967 (2539814)

Formula C₂₀H₁₅N₅O

MW 341.37

InChIKey GPYOBNMSTMNJEI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.32178

PSA 86.62

MR 100.075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.46383

PM7_Total_Energy_ev -3882.60049

PM7_Electronic_Energy_ev -29689.30132

PM7_Dipole_Debye 3.04136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 360.42

PM7_COSMO_Volue_cubic_ang 399.73

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.0047947510094213

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

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

Canonical_SMILES COc1nccc(c1)c1n[nH]c2c1cc(cc2)Nc1ccccc1C#N

InChI 1/C20H15N5O/c1-26-19-10-13(8-9-22-19)20-16-11-15(6-7-18(16)24-25-20)23-17-5-3-2-4-14(17)12-21/h2-11,23H,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H15N5O/c1-26-19-10-13(8-9-22-19)20-16-11-15(6-7-18(16)24-25-20)23-17-5-3-2-4-14(17)12-21/h2-11,23H,1H3,(H,24,25)

AuxInfo 1/1/N:20,2,3,4,6,7,5,8,11,10,9,1,14,12,16,13,17,15,19,18,21,22,25,24,23,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;;;d8;s1d4;s9;s8d10;s5d13;s7d9;d6s12;s13s14;s10;;t1;s11d19;d18;s15s23;s16s17;s19s20;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;2.2768,-4.654,0;-4.1161,-1.3936,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;1.9706,-3.702,0;-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;2.7528,-4.5009,0;1.8008,-4.8071,0;2.4299,-5.13,0;2.8483,1.7923,0;-1.9477,-.6277,0;

Duplicates CHEMBL5196967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196967.sdf

Formula	C₂₀H₁₅N₅O
MW	341.37
InChIKey	GPYOBNMSTMNJEI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.32178
PSA	86.62
MR	100.075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.46383
PM7_Total_Energy_ev	-3882.60049
PM7_Electronic_Energy_ev	-29689.30132
PM7_Dipole_Debye	3.04136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	360.42
PM7_COSMO_Volue_cubic_ang	399.73
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.0047947510094213
OPENEYE_Name	2-[[3-(2-methoxy-4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile
SMILES	C(#N)c1ccccc1Nc2ccc3c(c2)c(n[nH]3)c4ccnc(c4)OC
Canonical_SMILES	COc1nccc(c1)c1n[nH]c2c1cc(cc2)Nc1ccccc1C#N
InChI	1/C20H15N5O/c1-26-19-10-13(8-9-22-19)20-16-11-15(6-7-18(16)24-25-20)23-17-5-3-2-4-14(17)12-21/h2-11,23H,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H15N5O/c1-26-19-10-13(8-9-22-19)20-16-11-15(6-7-18(16)24-25-20)23-17-5-3-2-4-14(17)12-21/h2-11,23H,1H3,(H,24,25)
AuxInfo	1/1/N:20,2,3,4,6,7,5,8,11,10,9,1,14,12,16,13,17,15,19,18,21,22,25,24,23,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;;;d8;s1d4;s9;s8d10;s5d13;s7d9;d6s12;s13s14;s10;;t1;s11d19;d18;s15s23;s16s17;s19s20;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;2.2768,-4.654,0;-4.1161,-1.3936,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;1.9706,-3.702,0;-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;2.7528,-4.5009,0;1.8008,-4.8071,0;2.4299,-5.13,0;2.8483,1.7923,0;-1.9477,-.6277,0;
Duplicates	CHEMBL5196967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196967.sdf