CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195976 (2538728)

Formula C₂₂H₂₄N₆O

MW 388.47

InChIKey XXWCLUOPSRJBMG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

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 3.78

logP 4.1356

PSA 77.63

MR 112.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.05033

PM7_Total_Energy_ev -4436.55242

PM7_Electronic_Energy_ev -37246.41145

PM7_Dipole_Debye 4.47186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 420.17

PM7_COSMO_Volue_cubic_ang 475.03

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.8376350056369786

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

SMILES c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)c4ccc(cc4C)C

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

InChI 1/C22H24N6O/c1-14(2)28-21-7-5-6-18(19(21)12-24-28)22(29)23-11-17-13-27(26-25-17)20-9-8-15(3)10-16(20)4/h5-10,12-14H,11H2,1-4H3,(H,23,29)/f/h23H

InChI_3D 1S/C22H24N6O/c1-14(2)28-21-7-5-6-18(19(21)12-24-28)22(29)23-11-17-13-27(26-25-17)20-9-8-15(3)10-16(20)4/h5-10,12-14H,11H2,1-4H3,(H,23,29)

AuxInfo 1/1/N:19,20,17,18,1,2,4,3,5,6,21,7,8,22,11,12,15,10,9,14,13,16,28,23,24,25,26,27,29/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s7;s2d9;s3d6;s6;d4s9;s5d12;d8;s10;s11;s12;;;s15;s19s20;d7;s15;d24;s8s14s25;s13s22s23;s16s21;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s28;/rC:0,1.0058,0;;4.4171,-7.0585,0;.868,1.5137,0;3.8244,-6.2466,0;3.0158,-8.0815,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;4.0098,-7.9718,0;2.4231,-7.2696,0;1.736,1.0058,0;2.8244,-6.348,0;1.732,-3.9984,0;.8674,-1.4979,0;4.5994,-8.7795,0;1.4291,-7.3793,0;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;4.9143,-7.0058,0;.868,2.0137,0;4.0281,-5.79,0;2.8141,-8.539,0;2.8483,-.7881,0;3.0153,-4.4326,0;4.1956,-9.0743,0;5.0032,-8.4847,0;4.8942,-9.1833,0;1.3743,-6.8823,0;1.484,-7.8763,0;.9321,-7.4342,0;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 CHEMBL5195976

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195976.sdf

Formula	C₂₂H₂₄N₆O
MW	388.47
InChIKey	XXWCLUOPSRJBMG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
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	3.78
logP	4.1356
PSA	77.63
MR	112.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.05033
PM7_Total_Energy_ev	-4436.55242
PM7_Electronic_Energy_ev	-37246.41145
PM7_Dipole_Debye	4.47186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	420.17
PM7_COSMO_Volue_cubic_ang	475.03
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.8376350056369786
OPENEYE_Name	~{N}-[[1-(2,4-dimethylphenyl)triazol-4-yl]methyl]-1-isopropyl-indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)c4ccc(cc4C)C
Canonical_SMILES	Cc1ccc(c(c1)C)n1nnc(c1)CNC(=O)c1cccc2c1cnn2C(C)C
InChI	1/C22H24N6O/c1-14(2)28-21-7-5-6-18(19(21)12-24-28)22(29)23-11-17-13-27(26-25-17)20-9-8-15(3)10-16(20)4/h5-10,12-14H,11H2,1-4H3,(H,23,29)/f/h23H
InChI_3D	1S/C22H24N6O/c1-14(2)28-21-7-5-6-18(19(21)12-24-28)22(29)23-11-17-13-27(26-25-17)20-9-8-15(3)10-16(20)4/h5-10,12-14H,11H2,1-4H3,(H,23,29)
AuxInfo	1/1/N:19,20,17,18,1,2,4,3,5,6,21,7,8,22,11,12,15,10,9,14,13,16,28,23,24,25,26,27,29/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s7;s2d9;s3d6;s6;d4s9;s5d12;d8;s10;s11;s12;;;s15;s19s20;d7;s15;d24;s8s14s25;s13s22s23;s16s21;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s28;/rC:0,1.0058,0;;4.4171,-7.0585,0;.868,1.5137,0;3.8244,-6.2466,0;3.0158,-8.0815,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;4.0098,-7.9718,0;2.4231,-7.2696,0;1.736,1.0058,0;2.8244,-6.348,0;1.732,-3.9984,0;.8674,-1.4979,0;4.5994,-8.7795,0;1.4291,-7.3793,0;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;4.9143,-7.0058,0;.868,2.0137,0;4.0281,-5.79,0;2.8141,-8.539,0;2.8483,-.7881,0;3.0153,-4.4326,0;4.1956,-9.0743,0;5.0032,-8.4847,0;4.8942,-9.1833,0;1.3743,-6.8823,0;1.484,-7.8763,0;.9321,-7.4342,0;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	CHEMBL5195976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195976.sdf