CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39426 (12758)

Formula C₄HF₇O₂

MW 214.05

InChIKey YPJUNDFVDDCYIH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.9039

PSA 37.3

MR 23.5848

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.12399

PM7_Total_Energy_ev -4355.84947

PM7_Electronic_Energy_ev -18230.03699

PM7_Dipole_Debye 1.6248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.213

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 163.97

PM7_COSMO_Volue_cubic_ang 172.49

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 12.213

PM7_Energy_Gap_ev 11.344

PM7_Global_Hardness_ev 5.672

PM7_Global_Softness_ev 0.1763046544428773

PM7_Chemical_Potential_ev -6.541

PM7_Electronigativity_ev 6.541

PM7_Back_Donation_Energy_ev -1.418

PM7_Electrophilicity_ev 3.7715691995768688

OPENEYE_Name 2,2,3,3,4,4,4-heptafluorobutanoic acid

SMILES C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O

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

InChI 1/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/f/h12H

InChI_3D 1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,11,12,13,5,6/E:(5,6)(7,8)(9,10,11)(12,13)/F:1,2,3,4,7,8,9,10,11,12,13,6,5/E:(5,6)(7,8)(9,10,11)/rA:14nCCCCOOFFFFFFFH/rB:s1;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s4;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-.25,1.299,0;

Duplicates ChEBI39426

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39426.sdf

Formula	C₄HF₇O₂
MW	214.05
InChIKey	YPJUNDFVDDCYIH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.9039
PSA	37.3
MR	23.5848
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.12399
PM7_Total_Energy_ev	-4355.84947
PM7_Electronic_Energy_ev	-18230.03699
PM7_Dipole_Debye	1.6248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.213
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	163.97
PM7_COSMO_Volue_cubic_ang	172.49
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	12.213
PM7_Energy_Gap_ev	11.344
PM7_Global_Hardness_ev	5.672
PM7_Global_Softness_ev	0.1763046544428773
PM7_Chemical_Potential_ev	-6.541
PM7_Electronigativity_ev	6.541
PM7_Back_Donation_Energy_ev	-1.418
PM7_Electrophilicity_ev	3.7715691995768688
OPENEYE_Name	2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILES	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
Canonical_SMILES	OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI	1/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/f/h12H
InChI_3D	1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,11,12,13,5,6/E:(5,6)(7,8)(9,10,11)(12,13)/F:1,2,3,4,7,8,9,10,11,12,13,6,5/E:(5,6)(7,8)(9,10,11)/rA:14nCCCCOOFFFFFFFH/rB:s1;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s4;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-.25,1.299,0;
Duplicates	ChEBI39426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39426.sdf