CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI520819 (108765)

Formula C₁₄H₉F₃NO₂

MW 280.23

InChIKey LPEPZBJOKDYZAD-VVAGHEEANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.2202

PSA 49.33

MR 67.947

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.81619

PM7_Total_Energy_ev -4017.34441

PM7_Electronic_Energy_ev -22866.03806

PM7_Dipole_Debye 14.11184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.281

PM7_LUMO_Energy_ev 1.871

PM7_COSMO_Area_square_ang 276.57

PM7_COSMO_Volue_cubic_ang 299.15

PM7_Electron_Affinity_ev -1.871

PM7_Ionization_Energy_ev 5.281

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -1.705

PM7_Electronigativity_ev 1.705

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 0.40646322706935123

OPENEYE_Name 2-[3-(trifluoromethyl)anilino]benzoate

SMILES c1ccc(c(c1)C(=O)[O-])Nc2cccc(c2)C(F)(F)F

Canonical_SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F

InChI 1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1/fC14H9F3NO2/q-1

InChI_3D 1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,10,11,9,12,13,14,18,19,20,15,16,17/E:(15,16,17)(19,20)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNO-OFFFHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;s10;s11s12;s13;d13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;1.735,2.0001,0;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;0,-.5,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;.433,3.2604,0;

Duplicates ChEBI520819

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000520750-0000520999/ChEBI520819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000520750-0000520999/ChEBI520819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000520750-0000520999/ChEBI520819.sdf

Formula	C₁₄H₉F₃NO₂
MW	280.23
InChIKey	LPEPZBJOKDYZAD-VVAGHEEANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.2202
PSA	49.33
MR	67.947
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.81619
PM7_Total_Energy_ev	-4017.34441
PM7_Electronic_Energy_ev	-22866.03806
PM7_Dipole_Debye	14.11184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.281
PM7_LUMO_Energy_ev	1.871
PM7_COSMO_Area_square_ang	276.57
PM7_COSMO_Volue_cubic_ang	299.15
PM7_Electron_Affinity_ev	-1.871
PM7_Ionization_Energy_ev	5.281
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-1.705
PM7_Electronigativity_ev	1.705
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	0.40646322706935123
OPENEYE_Name	2-[3-(trifluoromethyl)anilino]benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])Nc2cccc(c2)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
InChI	1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1/fC14H9F3NO2/q-1
InChI_3D	1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,10,11,9,12,13,14,18,19,20,15,16,17/E:(15,16,17)(19,20)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNO-OFFFHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;s10;s11s12;s13;d13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;1.735,2.0001,0;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;0,-.5,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;.433,3.2604,0;
Duplicates	ChEBI520819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000520750-0000520999/ChEBI520819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000520750-0000520999/ChEBI520819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000520750-0000520999/ChEBI520819.sdf