CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192259_t0 (2534630)

Formula C₁₅H₁₁F₃N₄O₂

MW 336.28

InChIKey TUYDYSIZNGYTJY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

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 2.4

logP 4.5896

PSA 90.37

MR 82.1299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.71596

PM7_Total_Energy_ev -4719.42318

PM7_Electronic_Energy_ev -30520.79753

PM7_Dipole_Debye 7.09659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 319.83

PM7_COSMO_Volue_cubic_ang 359.23

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 3.475624591445218

OPENEYE_Name ~{N}-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine

SMILES c1ccc(c(c1)CNc2cc(cc3c2cn[nH]3)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1CNc1cc(cc2c1cn[nH]2)C(F)(F)F

InChI 1/C15H11F3N4O2/c16-15(17,18)10-5-12(11-8-20-21-13(11)6-10)19-7-9-3-1-2-4-14(9)22(23)24/h1-6,8,19H,7H2,(H,20,21)/f/h21H

InChI_3D 1S/C15H12F3N4O2/c16-15(17,18)10-5-12(11-8-20-21-13(11)6-10)19-7-9-3-1-2-4-14(9)22(23)24/h1-6,8,19H,7H2,(H,20,21)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,6,5,14,7,9,10,8,12,11,13,15,22,23,24,18,16,17,19,20,21/E:(16,17,18)(23,24)/F:m/E:m/CRV:22.5/rA:35nCCCCCCCCCCCCCCCNNNN+O-OFFFHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;d3;d5s6;s5d8;d6s8;d4s9;s9;s10;d7;s11s16;s12s14;s13;s19;d19;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s17;s18;/rC:-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5192259_t0;CHEMBL5192259_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192259_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192259_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192259_t0.sdf

Formula	C₁₅H₁₁F₃N₄O₂
MW	336.28
InChIKey	TUYDYSIZNGYTJY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
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	2.4
logP	4.5896
PSA	90.37
MR	82.1299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.71596
PM7_Total_Energy_ev	-4719.42318
PM7_Electronic_Energy_ev	-30520.79753
PM7_Dipole_Debye	7.09659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	319.83
PM7_COSMO_Volue_cubic_ang	359.23
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	3.475624591445218
OPENEYE_Name	~{N}-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine
SMILES	c1ccc(c(c1)CNc2cc(cc3c2cn[nH]3)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1CNc1cc(cc2c1cn[nH]2)C(F)(F)F
InChI	1/C15H11F3N4O2/c16-15(17,18)10-5-12(11-8-20-21-13(11)6-10)19-7-9-3-1-2-4-14(9)22(23)24/h1-6,8,19H,7H2,(H,20,21)/f/h21H
InChI_3D	1S/C15H12F3N4O2/c16-15(17,18)10-5-12(11-8-20-21-13(11)6-10)19-7-9-3-1-2-4-14(9)22(23)24/h1-6,8,19H,7H2,(H,20,21)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,6,5,14,7,9,10,8,12,11,13,15,22,23,24,18,16,17,19,20,21/E:(16,17,18)(23,24)/F:m/E:m/CRV:22.5/rA:35nCCCCCCCCCCCCCCCNNNN+O-OFFFHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;d3;d5s6;s5d8;d6s8;d4s9;s9;s10;d7;s11s16;s12s14;s13;s19;d19;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s17;s18;/rC:-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5192259_t0;CHEMBL5192259_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192259_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192259_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192259_t0.sdf