CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185887 (100472)

Formula C₁₀H₈F₃NO₃

MW 247.18

InChIKey ZDGGJQMSELMHLK-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.9107

PSA 66.4

MR 51.019

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.27437

PM7_Total_Energy_ev -3806.37888

PM7_Electronic_Energy_ev -19283.86857

PM7_Dipole_Debye 5.51107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 248.07

PM7_COSMO_Volue_cubic_ang 257.82

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -5.816

PM7_Electronigativity_ev 5.816

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 3.6719339991315674

OPENEYE_Name 2-[[3-(trifluoromethyl)benzoyl]amino]acetic acid

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)c1cccc(c1)C(F)(F)F

InChI 1/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,10,15,16,17,11,13,14,12/E:(11,12,13)(15,16)/F:1,2,3,4,9,5,6,8,7,10,15,16,17,11,14,13,12/E:(11,12,13)/rA:25nCCCCCCCCCCNOOOFFFHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s6;s7s9;d7;d8;s8;s10;s10;s10;s1;s2;s3;s4;s9;s9;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;5.1969,-.0088,0;-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;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;5.6295,-.2594,0;

Duplicates ChEBI185887

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185887.sdf

Formula	C₁₀H₈F₃NO₃
MW	247.18
InChIKey	ZDGGJQMSELMHLK-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.9107
PSA	66.4
MR	51.019
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.27437
PM7_Total_Energy_ev	-3806.37888
PM7_Electronic_Energy_ev	-19283.86857
PM7_Dipole_Debye	5.51107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	248.07
PM7_COSMO_Volue_cubic_ang	257.82
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-5.816
PM7_Electronigativity_ev	5.816
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	3.6719339991315674
OPENEYE_Name	2-[[3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
InChI	1/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,10,15,16,17,11,13,14,12/E:(11,12,13)(15,16)/F:1,2,3,4,9,5,6,8,7,10,15,16,17,11,14,13,12/E:(11,12,13)/rA:25nCCCCCCCCCCNOOOFFFHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s6;s7s9;d7;d8;s8;s10;s10;s10;s1;s2;s3;s4;s9;s9;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;5.1969,-.0088,0;-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;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;5.6295,-.2594,0;
Duplicates	ChEBI185887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185887.sdf