CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192034 (2534391)

Formula C₂₁H₂₂N₆O

MW 374.44

InChIKey JZEQBQHXNJFHDS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

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 3.48

logP 3.8272

PSA 77.63

MR 107.975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.01706

PM7_Total_Energy_ev -4286.53666

PM7_Electronic_Energy_ev -34857.12231

PM7_Dipole_Debye 4.52385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 405.89

PM7_COSMO_Volue_cubic_ang 455.74

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.8553089451265348

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

SMILES c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)n1nnc(c1)CNC(=O)c1cccc2c1cnn2C(C)C

InChI 1/C21H22N6O/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-16-13-26(25-24-16)17-9-7-15(3)8-10-17/h4-10,12-14H,11H2,1-3H3,(H,22,28)/f/h22H

InChI_3D 1S/C21H22N6O/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-16-13-26(25-24-16)17-9-7-15(3)8-10-17/h4-10,12-14H,11H2,1-3H3,(H,22,28)

AuxInfo 1/1/N:18,19,17,1,2,5,3,4,6,7,20,8,9,21,12,15,14,11,10,13,16,27,22,23,24,25,26,28/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s8;s2d10;s3d4;d5s10;s6d7;d9;s11;s12;;;s15;s18s19;d8;s15;d23;s9s14s24;s13s21s22;s16s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s27;/rC:0,1.0058,0;;3.0158,-8.0815,0;4.4171,-7.0585,0;.868,1.5137,0;2.4231,-7.2696,0;3.8244,-6.2466,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;4.0098,-7.9718,0;1.736,1.0058,0;2.8244,-6.348,0;1.732,-3.9984,0;.8674,-1.4979,0;4.5994,-8.7795,0;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;-.4337,1.2545,0;-.4327,-.2506,0;2.8141,-8.539,0;4.9143,-7.0058,0;.868,2.0137,0;1.9261,-7.3245,0;4.0281,-5.79,0;2.8483,-.7881,0;3.0153,-4.4326,0;4.1956,-9.0743,0;5.0032,-8.4847,0;4.8942,-9.1833,0;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 CHEMBL5192034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192034.sdf

Formula	C₂₁H₂₂N₆O
MW	374.44
InChIKey	JZEQBQHXNJFHDS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
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	3.48
logP	3.8272
PSA	77.63
MR	107.975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.01706
PM7_Total_Energy_ev	-4286.53666
PM7_Electronic_Energy_ev	-34857.12231
PM7_Dipole_Debye	4.52385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	405.89
PM7_COSMO_Volue_cubic_ang	455.74
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.8553089451265348
OPENEYE_Name	1-isopropyl-~{N}-[[1-(p-tolyl)triazol-4-yl]methyl]indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)n1nnc(c1)CNC(=O)c1cccc2c1cnn2C(C)C
InChI	1/C21H22N6O/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-16-13-26(25-24-16)17-9-7-15(3)8-10-17/h4-10,12-14H,11H2,1-3H3,(H,22,28)/f/h22H
InChI_3D	1S/C21H22N6O/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-16-13-26(25-24-16)17-9-7-15(3)8-10-17/h4-10,12-14H,11H2,1-3H3,(H,22,28)
AuxInfo	1/1/N:18,19,17,1,2,5,3,4,6,7,20,8,9,21,12,15,14,11,10,13,16,27,22,23,24,25,26,28/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s8;s2d10;s3d4;d5s10;s6d7;d9;s11;s12;;;s15;s18s19;d8;s15;d23;s9s14s24;s13s21s22;s16s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s27;/rC:0,1.0058,0;;3.0158,-8.0815,0;4.4171,-7.0585,0;.868,1.5137,0;2.4231,-7.2696,0;3.8244,-6.2466,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;4.0098,-7.9718,0;1.736,1.0058,0;2.8244,-6.348,0;1.732,-3.9984,0;.8674,-1.4979,0;4.5994,-8.7795,0;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;-.4337,1.2545,0;-.4327,-.2506,0;2.8141,-8.539,0;4.9143,-7.0058,0;.868,2.0137,0;1.9261,-7.3245,0;4.0281,-5.79,0;2.8483,-.7881,0;3.0153,-4.4326,0;4.1956,-9.0743,0;5.0032,-8.4847,0;4.8942,-9.1833,0;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	CHEMBL5192034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192034.sdf