CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08814 (8449)

Formula C₁₀H₇F₃O₄

MW 248.16

InChIKey RMWVZGDJPAKBDE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.3289

PSA 63.6

MR 49.9023

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.98592

PM7_Total_Energy_ev -3901.81443

PM7_Electronic_Energy_ev -20127.57343

PM7_Dipole_Debye 2.35989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.551

PM7_LUMO_Energy_ev -1.621

PM7_COSMO_Area_square_ang 237.42

PM7_COSMO_Volue_cubic_ang 251.95

PM7_Electron_Affinity_ev 1.621

PM7_Ionization_Energy_ev 10.551

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -6.086

PM7_Electronigativity_ev 6.086

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 4.147748712206047

OPENEYE_Name 2-acetoxy-4-(trifluoromethyl)benzoic acid

SMILES c1cc(cc(c1C(=O)O)OC(=O)C)C(F)(F)F

Canonical_SMILES CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F

InChI 1/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)

AuxInfo 1/1/N:9,2,1,3,8,5,4,6,7,10,15,16,17,12,11,13,14/E:(11,12,13)(15,16)/F:9,2,1,3,8,5,4,6,7,10,15,16,17,12,13,11,14/E:(11,12,13)/rA:24nCCCCCCCCCCOOOOFFFHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s5;d7;d8;s7;s6s8;s10;s10;s10;s1;s2;s3;s9;s9;s9;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;.866,3.5104,0;.866,4.5104,0;1.7328,-.0038,0;-1.7379,3.0001,0;1.7321,3.0104,0;-2.5995,1.4976,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;-3.0333,1.7463,0;

Duplicates DB08814

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08814.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08814.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08814.sdf

Formula	C₁₀H₇F₃O₄
MW	248.16
InChIKey	RMWVZGDJPAKBDE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.3289
PSA	63.6
MR	49.9023
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.98592
PM7_Total_Energy_ev	-3901.81443
PM7_Electronic_Energy_ev	-20127.57343
PM7_Dipole_Debye	2.35989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.551
PM7_LUMO_Energy_ev	-1.621
PM7_COSMO_Area_square_ang	237.42
PM7_COSMO_Volue_cubic_ang	251.95
PM7_Electron_Affinity_ev	1.621
PM7_Ionization_Energy_ev	10.551
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-6.086
PM7_Electronigativity_ev	6.086
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	4.147748712206047
OPENEYE_Name	2-acetoxy-4-(trifluoromethyl)benzoic acid
SMILES	c1cc(cc(c1C(=O)O)OC(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F
InChI	1/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
AuxInfo	1/1/N:9,2,1,3,8,5,4,6,7,10,15,16,17,12,11,13,14/E:(11,12,13)(15,16)/F:9,2,1,3,8,5,4,6,7,10,15,16,17,12,13,11,14/E:(11,12,13)/rA:24nCCCCCCCCCCOOOOFFFHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s5;d7;d8;s7;s6s8;s10;s10;s10;s1;s2;s3;s9;s9;s9;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;.866,3.5104,0;.866,4.5104,0;1.7328,-.0038,0;-1.7379,3.0001,0;1.7321,3.0104,0;-2.5995,1.4976,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;-3.0333,1.7463,0;
Duplicates	DB08814
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08814.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08814.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08814.sdf