CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194512_t0 (2537128)

Formula C₁₀H₉F₃N₂O

MW 230.19

InChIKey RPLUEQXMRUMIHM-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 -139.68478

PM7_Total_Energy_ev -3414.08566

PM7_Electronic_Energy_ev -16832.95357

PM7_Dipole_Debye 3.75314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.111

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 245.46

PM7_COSMO_Volue_cubic_ang 250.81

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 10.111

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -5.6695

PM7_Electronigativity_ev 5.6695

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 3.6185106664415176

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

SMILES c1cc(cc(c1)C(F)(F)F)C=CC(=O)NN

Canonical_SMILES NNC(=O)/C=C/c1cccc(c1)C(F)(F)F

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

InChI_3D 1S/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-6H,14H2,(H,15,16)/b5-4+

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10,14,15,16,11,12,13/E:(11,12,13)/F:m/E:m/rA:25nCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s6;;s9s11;d9;s10;s10;s10;s1;s2;s3;s4;s7;s8;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;0,3.0104,0;3.4605,-3.0063,0;2.5952,-2.505,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;3.4598,-3.5063,0;3.8939,-2.7569,0;2.1618,-2.7544,0;

Duplicates CHEMBL5194512_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t0.sdf

Formula	C₁₀H₉F₃N₂O
MW	230.19
InChIKey	RPLUEQXMRUMIHM-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	-139.68478
PM7_Total_Energy_ev	-3414.08566
PM7_Electronic_Energy_ev	-16832.95357
PM7_Dipole_Debye	3.75314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.111
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	245.46
PM7_COSMO_Volue_cubic_ang	250.81
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	10.111
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-5.6695
PM7_Electronigativity_ev	5.6695
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	3.6185106664415176
OPENEYE_Name	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enehydrazide
SMILES	c1cc(cc(c1)C(F)(F)F)C=CC(=O)NN
Canonical_SMILES	NNC(=O)/C=C/c1cccc(c1)C(F)(F)F
InChI	1/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-6H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-6H,14H2,(H,15,16)/b5-4+
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10,14,15,16,11,12,13/E:(11,12,13)/F:m/E:m/rA:25nCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s6;;s9s11;d9;s10;s10;s10;s1;s2;s3;s4;s7;s8;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;0,3.0104,0;3.4605,-3.0063,0;2.5952,-2.505,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;3.4598,-3.5063,0;3.8939,-2.7569,0;2.1618,-2.7544,0;
Duplicates	CHEMBL5194512_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t0.sdf