CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180614_s0 (96413)

Formula C₆H₉F₃O₄

MW 202.13

InChIKey NGBTWDCVWGOJHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.4468

PSA 55.76

MR 34.7168

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.48398

PM7_Total_Energy_ev -3437.40928

PM7_Electronic_Energy_ev -16468.39077

PM7_Dipole_Debye 3.03453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.081

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 197.71

PM7_COSMO_Volue_cubic_ang 204.68

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 11.081

PM7_Energy_Gap_ev 11.401

PM7_Global_Hardness_ev 5.7005

PM7_Global_Softness_ev 0.1754232084904833

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.425125

PM7_Electrophilicity_ev 2.539231668274713

OPENEYE_Name methyl (3~{R})-4,4,4-trifluoro-3-hydroxy-3-methoxy-butanoate

SMILES C(=O)(CC(C(F)(F)F)(O)OC)OC

Canonical_SMILES COC(=O)C[C@](C(F)(F)F)(OC)O

InChI 1/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3

InChI_3D 1S/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,4,1,5,6,11,12,13,7,8,9,10/E:(7,8,9)/rA:22cCCCCCCOOOOFFFHHHHHHHHH/rB:;;s1;s4;s5;d1;s5;s1s2;s3s5;s6;s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s8;/rC:;0,1.7321,0;-2.7321,-.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.067,-1.116,0;-.933,-.616,0;.299,-1.9821,0;

Duplicates ChEBI180614_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180614_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180614_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180614_s0.sdf

Formula	C₆H₉F₃O₄
MW	202.13
InChIKey	NGBTWDCVWGOJHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.4468
PSA	55.76
MR	34.7168
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.48398
PM7_Total_Energy_ev	-3437.40928
PM7_Electronic_Energy_ev	-16468.39077
PM7_Dipole_Debye	3.03453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.081
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	197.71
PM7_COSMO_Volue_cubic_ang	204.68
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	11.081
PM7_Energy_Gap_ev	11.401
PM7_Global_Hardness_ev	5.7005
PM7_Global_Softness_ev	0.1754232084904833
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.425125
PM7_Electrophilicity_ev	2.539231668274713
OPENEYE_Name	methyl (3~{R})-4,4,4-trifluoro-3-hydroxy-3-methoxy-butanoate
SMILES	C(=O)(CC(C(F)(F)F)(O)OC)OC
Canonical_SMILES	COC(=O)C[C@](C(F)(F)F)(OC)O
InChI	1/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3
InChI_3D	1S/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,6,11,12,13,7,8,9,10/E:(7,8,9)/rA:22cCCCCCCOOOOFFFHHHHHHHHH/rB:;;s1;s4;s5;d1;s5;s1s2;s3s5;s6;s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s8;/rC:;0,1.7321,0;-2.7321,-.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.067,-1.116,0;-.933,-.616,0;.299,-1.9821,0;
Duplicates	ChEBI180614_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180614_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180614_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180614_s0.sdf