CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188790_t0 (2530786)

Formula C₁₀H₉F₃N₂O

MW 230.19

InChIKey SLXURUFEDCUSLP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.7997

PSA 55.12

MR 52.0511

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.81666

PM7_Total_Energy_ev -3414.0943

PM7_Electronic_Energy_ev -16689.79185

PM7_Dipole_Debye 1.51311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.182

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 245.68

PM7_COSMO_Volue_cubic_ang 250.07

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 10.182

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -5.791

PM7_Electronigativity_ev 5.791

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 3.818683785014803

OPENEYE_Name (~{E})-3-[4-(trifluoromethyl)phenyl]prop-2-enehydrazide

SMILES c1cc(ccc1C=CC(=O)NN)C(F)(F)F

Canonical_SMILES NNC(=O)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C10H9F3N2O/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(16)15-14/h1-6H,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C10H9F3N2O/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(16)15-14/h1-6H,14H2,(H,15,16)/b6-3+

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,9,10,14,15,16,11,12,13/E:(1,2)(4,5)(11,12,13)/F:m/E:m/rA:25nCCCCCCCCCCNNOFFFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;;s9s11;d9;s10;s10;s10;s1;s2;s3;s4;s7;s8;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;1.7321,-4,0;1.7321,-3,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.1651,-4.25,0;1.299,-4.25,0;2.1651,-2.75,0;

Duplicates CHEMBL5188790_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188790_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188790_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188790_t0.sdf

Formula	C₁₀H₉F₃N₂O
MW	230.19
InChIKey	SLXURUFEDCUSLP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.7997
PSA	55.12
MR	52.0511
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.81666
PM7_Total_Energy_ev	-3414.0943
PM7_Electronic_Energy_ev	-16689.79185
PM7_Dipole_Debye	1.51311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.182
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	245.68
PM7_COSMO_Volue_cubic_ang	250.07
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	10.182
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-5.791
PM7_Electronigativity_ev	5.791
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	3.818683785014803
OPENEYE_Name	(~{E})-3-[4-(trifluoromethyl)phenyl]prop-2-enehydrazide
SMILES	c1cc(ccc1C=CC(=O)NN)C(F)(F)F
Canonical_SMILES	NNC(=O)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C10H9F3N2O/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(16)15-14/h1-6H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H9F3N2O/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(16)15-14/h1-6H,14H2,(H,15,16)/b6-3+
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,9,10,14,15,16,11,12,13/E:(1,2)(4,5)(11,12,13)/F:m/E:m/rA:25nCCCCCCCCCCNNOFFFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;;s9s11;d9;s10;s10;s10;s1;s2;s3;s4;s7;s8;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;1.7321,-4,0;1.7321,-3,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.1651,-4.25,0;1.299,-4.25,0;2.1651,-2.75,0;
Duplicates	CHEMBL5188790_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188790_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188790_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188790_t0.sdf