CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194867 (108054)

Formula C₉H₇F₃O₃

MW 220.15

InChIKey VDJYJSUDISVNRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.3718

PSA 35.53

MR 44.4045

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.4196

PM7_Total_Energy_ev -3483.08449

PM7_Electronic_Energy_ev -17413.26309

PM7_Dipole_Debye 3.93351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 213.72

PM7_COSMO_Volue_cubic_ang 224.12

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 3.475592890893471

OPENEYE_Name methyl 2-(trifluoromethoxy)benzoate

SMILES c1ccc(c(c1)C(=O)OC)OC(F)(F)F

Canonical_SMILES COC(=O)c1ccccc1OC(F)(F)F

InChI 1/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3

InChI_3D 1S/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,13,14,15,10,12,11/E:(10,11,12)/rA:22nCCCCCCCCCOOOFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;d7;s6s9;s7s8;s9;s9;s9;s1;s2;s3;s4;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;-.866,4.2604,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;

Duplicates ChEBI194867

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194867.sdf

Formula	C₉H₇F₃O₃
MW	220.15
InChIKey	VDJYJSUDISVNRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.3718
PSA	35.53
MR	44.4045
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.4196
PM7_Total_Energy_ev	-3483.08449
PM7_Electronic_Energy_ev	-17413.26309
PM7_Dipole_Debye	3.93351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	213.72
PM7_COSMO_Volue_cubic_ang	224.12
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	3.475592890893471
OPENEYE_Name	methyl 2-(trifluoromethoxy)benzoate
SMILES	c1ccc(c(c1)C(=O)OC)OC(F)(F)F
Canonical_SMILES	COC(=O)c1ccccc1OC(F)(F)F
InChI	1/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3
InChI_3D	1S/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,13,14,15,10,12,11/E:(10,11,12)/rA:22nCCCCCCCCCOOOFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;d7;s6s9;s7s8;s9;s9;s9;s1;s2;s3;s4;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;-.866,4.2604,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;
Duplicates	ChEBI194867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194867.sdf