CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191067_t0 (2533344)

Formula C₁₅H₁₀ClF₃N₄O₂

MW 370.72

InChIKey LZULJFMCJATZMI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

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 3.02

logP 5.243

PSA 90.37

MR 87.1399

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.01671

PM7_Total_Energy_ev -4972.88194

PM7_Electronic_Energy_ev -32488.55353

PM7_Dipole_Debye 5.25998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -1.755

PM7_COSMO_Area_square_ang 338.83

PM7_COSMO_Volue_cubic_ang 381.83

PM7_Electron_Affinity_ev 1.755

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 3.9077614722753347

OPENEYE_Name ~{N}-[(5-chloro-2-nitro-phenyl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine

SMILES c1cc(cc(c1[N+](=O)[O-])CNc2cc(cc3c2cn[nH]3)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(c(c1)CNc1cc(cc2c1cn[nH]2)C(F)(F)F)[N](=O)O

InChI 1/C15H10ClF3N4O2/c16-10-1-2-14(23(24)25)8(3-10)6-20-12-4-9(15(17,18)19)5-13-11(12)7-21-22-13/h1-5,7,20H,6H2,(H,21,22)/f/h22H

InChI_3D 1S/C15H11ClF3N4O2/c16-10-1-2-14(23(24)25)8(3-10)6-20-12-4-9(15(17,18)19)5-13-11(12)7-21-22-13/h1-5,7,20H,6H2,(H,21,22)(H,24,25)

AuxInfo 1/1/N:2,1,5,4,3,14,6,9,8,13,7,11,10,12,15,25,22,23,24,18,16,17,19,20,21/E:(17,18,19)(24,25)/F:m/E:m/CRV:23.5/rA:35nCCCCCCCCCCCCCCCNNNN+O-OFFFClHHHHHHHHHH/rB:d1;;;;;s6;d3s4;s5;s3d7;d4s7;s1d9;s2d5;s9;s8;d6;s10s16;s11s14;s12;s19;d19;s15;s15;s15;s13;s1;s2;s3;s4;s5;s6;s14;s14;s17;s18;/rC:-1.7313,-4.0002,0;-2.6023,-3.4984,0;.868,1.5137,0;;-1.7362,-1.9951,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8672,-3.497,0;-2.6091,-2.4933,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-.0007,-3.9962,0;.8649,-3.4954,0;.0002,-4.9962,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.4756,-1.9941,0;-1.7302,-4.5002,0;-3.0344,-3.7501,0;.868,2.0137,0;-.4327,-.2506,0;-1.7351,-1.4951,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5191067_t0;CHEMBL5191067_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191067_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191067_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191067_t0.sdf

Formula	C₁₅H₁₀ClF₃N₄O₂
MW	370.72
InChIKey	LZULJFMCJATZMI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
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	3.02
logP	5.243
PSA	90.37
MR	87.1399
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.01671
PM7_Total_Energy_ev	-4972.88194
PM7_Electronic_Energy_ev	-32488.55353
PM7_Dipole_Debye	5.25998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-1.755
PM7_COSMO_Area_square_ang	338.83
PM7_COSMO_Volue_cubic_ang	381.83
PM7_Electron_Affinity_ev	1.755
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	3.9077614722753347
OPENEYE_Name	~{N}-[(5-chloro-2-nitro-phenyl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine
SMILES	c1cc(cc(c1[N+](=O)[O-])CNc2cc(cc3c2cn[nH]3)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)CNc1cc(cc2c1cn[nH]2)C(F)(F)F)[N](=O)O
InChI	1/C15H10ClF3N4O2/c16-10-1-2-14(23(24)25)8(3-10)6-20-12-4-9(15(17,18)19)5-13-11(12)7-21-22-13/h1-5,7,20H,6H2,(H,21,22)/f/h22H
InChI_3D	1S/C15H11ClF3N4O2/c16-10-1-2-14(23(24)25)8(3-10)6-20-12-4-9(15(17,18)19)5-13-11(12)7-21-22-13/h1-5,7,20H,6H2,(H,21,22)(H,24,25)
AuxInfo	1/1/N:2,1,5,4,3,14,6,9,8,13,7,11,10,12,15,25,22,23,24,18,16,17,19,20,21/E:(17,18,19)(24,25)/F:m/E:m/CRV:23.5/rA:35nCCCCCCCCCCCCCCCNNNN+O-OFFFClHHHHHHHHHH/rB:d1;;;;;s6;d3s4;s5;s3d7;d4s7;s1d9;s2d5;s9;s8;d6;s10s16;s11s14;s12;s19;d19;s15;s15;s15;s13;s1;s2;s3;s4;s5;s6;s14;s14;s17;s18;/rC:-1.7313,-4.0002,0;-2.6023,-3.4984,0;.868,1.5137,0;;-1.7362,-1.9951,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8672,-3.497,0;-2.6091,-2.4933,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-.0007,-3.9962,0;.8649,-3.4954,0;.0002,-4.9962,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.4756,-1.9941,0;-1.7302,-4.5002,0;-3.0344,-3.7501,0;.868,2.0137,0;-.4327,-.2506,0;-1.7351,-1.4951,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5191067_t0;CHEMBL5191067_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191067_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191067_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191067_t0.sdf