CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188154 (2530102)

Formula C₂₁H₂₂N₆O₂

MW 390.44

InChIKey JYFLBJSYWHFSBF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.5274

PSA 86.86

MR 109.501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.90119

PM7_Total_Energy_ev -4581.29847

PM7_Electronic_Energy_ev -37127.69437

PM7_Dipole_Debye 5.03294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 415.83

PM7_COSMO_Volue_cubic_ang 466.71

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.868962424849699

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

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

Canonical_SMILES COc1ccc(cc1)n1nnc(c1)CNC(=O)c1cccc2c1cnn2C(C)C

InChI 1/C21H22N6O2/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-15-13-26(25-24-15)16-7-9-17(29-3)10-8-16/h4-10,12-14H,11H2,1-3H3,(H,22,28)/f/h22H

InChI_3D 1S/C21H22N6O2/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-15-13-26(25-24-15)16-7-9-17(29-3)10-8-16/h4-10,12-14H,11H2,1-3H3,(H,22,28)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,20,8,9,21,15,13,14,11,10,12,16,27,22,23,24,25,26,28,29/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s8;s2d10;d3s10;s4d5;s6d7;d9;s11;;;;s15;s17s18;d8;s15;d23;s9s13s24;s12s21s22;s16s20;d16;s14s19;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;;.868,1.5137,0;3.8184,-6.2384,0;2.4171,-7.2614,0;4.4111,-7.0502,0;3.0098,-8.0732,0;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;4.0098,-7.9718,0;1.732,-3.9984,0;.8674,-1.4979,0;3.9539,1.9588,0;2.0518,2.5769,0;5.5937,-8.6727,0;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;4.5994,-8.7795,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;4.0201,-5.7808,0;1.9199,-7.314,0;4.9081,-6.9954,0;2.8061,-8.5299,0;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;5.5403,-8.1755,0;5.6471,-9.1698,0;6.0908,-8.6193,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;

Duplicates CHEMBL5188154

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188154.sdf

Formula	C₂₁H₂₂N₆O₂
MW	390.44
InChIKey	JYFLBJSYWHFSBF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.5274
PSA	86.86
MR	109.501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.90119
PM7_Total_Energy_ev	-4581.29847
PM7_Electronic_Energy_ev	-37127.69437
PM7_Dipole_Debye	5.03294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	415.83
PM7_COSMO_Volue_cubic_ang	466.71
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.868962424849699
OPENEYE_Name	1-isopropyl-~{N}-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)n1nnc(c1)CNC(=O)c1cccc2c1cnn2C(C)C
InChI	1/C21H22N6O2/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-15-13-26(25-24-15)16-7-9-17(29-3)10-8-16/h4-10,12-14H,11H2,1-3H3,(H,22,28)/f/h22H
InChI_3D	1S/C21H22N6O2/c1-14(2)27-20-6-4-5-18(19(20)12-23-27)21(28)22-11-15-13-26(25-24-15)16-7-9-17(29-3)10-8-16/h4-10,12-14H,11H2,1-3H3,(H,22,28)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,20,8,9,21,15,13,14,11,10,12,16,27,22,23,24,25,26,28,29/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s8;s2d10;d3s10;s4d5;s6d7;d9;s11;;;;s15;s17s18;d8;s15;d23;s9s13s24;s12s21s22;s16s20;d16;s14s19;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;;.868,1.5137,0;3.8184,-6.2384,0;2.4171,-7.2614,0;4.4111,-7.0502,0;3.0098,-8.0732,0;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;4.0098,-7.9718,0;1.732,-3.9984,0;.8674,-1.4979,0;3.9539,1.9588,0;2.0518,2.5769,0;5.5937,-8.6727,0;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;4.5994,-8.7795,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;4.0201,-5.7808,0;1.9199,-7.314,0;4.9081,-6.9954,0;2.8061,-8.5299,0;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;5.5403,-8.1755,0;5.6471,-9.1698,0;6.0908,-8.6193,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5188154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188154.sdf