CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195376 (2538082)

Formula C₂₀H₁₉FN₆O

MW 378.41

InChIKey AQTAFAIPSSZWDC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.6579

PSA 77.63

MR 102.967

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.05738

PM7_Total_Energy_ev -4588.31656

PM7_Electronic_Energy_ev -35570.50557

PM7_Dipole_Debye 4.72952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 391.57

PM7_COSMO_Volue_cubic_ang 441.13

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.1649286269430053

OPENEYE_Name ~{N}-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-1-isopropyl-indazole-4-carboxamide

SMILES c1ccc(c(c1)n2cc(nn2)CNC(=O)c3cccc4c3cnn4C(C)C)F

Canonical_SMILES O=C(c1cccc2c1cnn2C(C)C)NCc1nnn(c1)c1ccccc1F

InChI 1/C20H19FN6O/c1-13(2)27-18-9-5-6-15(16(18)11-23-27)20(28)22-10-14-12-26(25-24-14)19-8-4-3-7-17(19)21/h3-9,11-13H,10H2,1-2H3,(H,22,28)/f/h22H

InChI_3D 1S/C20H19FN6O/c1-13(2)27-18-9-5-6-15(16(18)11-23-27)20(28)22-10-14-12-26(25-24-14)19-8-4-3-7-17(19)21/h3-9,11-13H,10H2,1-2H3,(H,22,28)

AuxInfo 1/1/N:17,18,2,1,3,4,7,6,5,19,8,9,20,15,11,10,14,12,13,16,28,26,21,22,23,24,25,27/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;s8;s4d10;d5s10;d6;d7s13;d9;s11;;;s15;s17s18;d8;s15;d22;s9s13s23;s12s20s21;s16s19;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;/rC:4.4132,-7.0454,0;4.0139,-7.9623,0;0,1.0058,0;;.868,1.5137,0;3.8235,-6.2377,0;3.0148,-8.0726,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;2.8244,-6.348,0;2.4149,-7.266,0;1.732,-3.9984,0;.8674,-1.4979,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7326,-2.9984,0;3.0029,2.2678,0;3.2858,.5022,0;.9223,-4.5877,0;1.2302,-5.5407,0;2.2348,-5.5404,0;2.6938,1.3168,0;1.7332,-1.9984,0;.0011,-1.9974,0;1.421,-7.3757,0;4.9102,-6.9906,0;4.3105,-8.3648,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;4.0252,-5.7802,0;2.8151,-8.531,0;2.8483,-.7881,0;3.0153,-4.4326,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;

Duplicates CHEMBL5195376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195376.sdf

Formula	C₂₀H₁₉FN₆O
MW	378.41
InChIKey	AQTAFAIPSSZWDC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.6579
PSA	77.63
MR	102.967
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.05738
PM7_Total_Energy_ev	-4588.31656
PM7_Electronic_Energy_ev	-35570.50557
PM7_Dipole_Debye	4.72952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	391.57
PM7_COSMO_Volue_cubic_ang	441.13
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.1649286269430053
OPENEYE_Name	~{N}-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-1-isopropyl-indazole-4-carboxamide
SMILES	c1ccc(c(c1)n2cc(nn2)CNC(=O)c3cccc4c3cnn4C(C)C)F
Canonical_SMILES	O=C(c1cccc2c1cnn2C(C)C)NCc1nnn(c1)c1ccccc1F
InChI	1/C20H19FN6O/c1-13(2)27-18-9-5-6-15(16(18)11-23-27)20(28)22-10-14-12-26(25-24-14)19-8-4-3-7-17(19)21/h3-9,11-13H,10H2,1-2H3,(H,22,28)/f/h22H
InChI_3D	1S/C20H19FN6O/c1-13(2)27-18-9-5-6-15(16(18)11-23-27)20(28)22-10-14-12-26(25-24-14)19-8-4-3-7-17(19)21/h3-9,11-13H,10H2,1-2H3,(H,22,28)
AuxInfo	1/1/N:17,18,2,1,3,4,7,6,5,19,8,9,20,15,11,10,14,12,13,16,28,26,21,22,23,24,25,27/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;s8;s4d10;d5s10;d6;d7s13;d9;s11;;;s15;s17s18;d8;s15;d22;s9s13s23;s12s20s21;s16s19;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;/rC:4.4132,-7.0454,0;4.0139,-7.9623,0;0,1.0058,0;;.868,1.5137,0;3.8235,-6.2377,0;3.0148,-8.0726,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;2.8244,-6.348,0;2.4149,-7.266,0;1.732,-3.9984,0;.8674,-1.4979,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7326,-2.9984,0;3.0029,2.2678,0;3.2858,.5022,0;.9223,-4.5877,0;1.2302,-5.5407,0;2.2348,-5.5404,0;2.6938,1.3168,0;1.7332,-1.9984,0;.0011,-1.9974,0;1.421,-7.3757,0;4.9102,-6.9906,0;4.3105,-8.3648,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;4.0252,-5.7802,0;2.8151,-8.531,0;2.8483,-.7881,0;3.0153,-4.4326,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5195376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195376.sdf