CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188748 (103039)

Formula C₃HF₇

MW 170.04

InChIKey UKACHOXRXFQJFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4491

PSA 0

MR 16.968

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.69202

PM7_Total_Energy_ev -3642.23402

PM7_Electronic_Energy_ev -12761.5592

PM7_Dipole_Debye 1.34936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.804

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 139.79

PM7_COSMO_Volue_cubic_ang 136.49

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 13.804

PM7_Energy_Gap_ev 13.934

PM7_Global_Hardness_ev 6.967

PM7_Global_Softness_ev 0.14353380221042056

PM7_Chemical_Potential_ev -6.837

PM7_Electronigativity_ev 6.837

PM7_Back_Donation_Energy_ev -1.74175

PM7_Electrophilicity_ev 3.3547128606286782

OPENEYE_Name 1,1,1,2,2,3,3-heptafluoropropane

SMILES C(C(C(F)(F)F)(F)F)(F)F

Canonical_SMILES FC(C(C(F)(F)F)(F)F)F

InChI 1/C3HF7/c4-1(5)2(6,7)3(8,9)10/h1H

InChI_3D 1S/C3HF7/c4-1(5)2(6,7)3(8,9)10/h1H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(4,5)(6,7)(8,9,10)/rA:11nCCCFFFFFFFH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s3;s1;/rC:;1,0,0;2,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,1,0;2,-1,0;3,0,0;-.5,0,0;

Duplicates ChEBI188748

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188748.sdf

Formula	C₃HF₇
MW	170.04
InChIKey	UKACHOXRXFQJFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4491
PSA	0
MR	16.968
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.69202
PM7_Total_Energy_ev	-3642.23402
PM7_Electronic_Energy_ev	-12761.5592
PM7_Dipole_Debye	1.34936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.804
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	139.79
PM7_COSMO_Volue_cubic_ang	136.49
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	13.804
PM7_Energy_Gap_ev	13.934
PM7_Global_Hardness_ev	6.967
PM7_Global_Softness_ev	0.14353380221042056
PM7_Chemical_Potential_ev	-6.837
PM7_Electronigativity_ev	6.837
PM7_Back_Donation_Energy_ev	-1.74175
PM7_Electrophilicity_ev	3.3547128606286782
OPENEYE_Name	1,1,1,2,2,3,3-heptafluoropropane
SMILES	C(C(C(F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(F)(F)F)(F)F)F
InChI	1/C3HF7/c4-1(5)2(6,7)3(8,9)10/h1H
InChI_3D	1S/C3HF7/c4-1(5)2(6,7)3(8,9)10/h1H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(4,5)(6,7)(8,9,10)/rA:11nCCCFFFFFFFH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s3;s1;/rC:;1,0,0;2,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,1,0;2,-1,0;3,0,0;-.5,0,0;
Duplicates	ChEBI188748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188748.sdf