CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39429 (12761)

Formula C₃F₆O

MW 166.03

InChIKey VBZWSGALLODQNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.6801

PSA 17.07

MR 17.117

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.42633

PM7_Total_Energy_ev -3458.1134

PM7_Electronic_Energy_ev -11927.25296

PM7_Dipole_Debye 0.41772

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -2.231

PM7_COSMO_Area_square_ang 139.6

PM7_COSMO_Volue_cubic_ang 133.29

PM7_Electron_Affinity_ev 2.231

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 10.052

PM7_Global_Hardness_ev 5.026

PM7_Global_Softness_ev 0.19896538002387584

PM7_Chemical_Potential_ev -7.257

PM7_Electronigativity_ev 7.257

PM7_Back_Donation_Energy_ev -1.2565

PM7_Electrophilicity_ev 5.239161261440509

OPENEYE_Name 1,1,1,3,3,3-hexafluoropropan-2-one

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

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

InChI 1/C3F6O/c4-2(5,6)1(10)3(7,8)9

InChI_3D 1S/C3F6O/c4-2(5,6)1(10)3(7,8)9

AuxInfo 1/0/N:1,2,3,5,6,7,8,9,10,4/E:(2,3)(4,5,6,7,8,9)/rA:10nCCCOFFFFFF/rB:s1;s1;d1;s2;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;

Duplicates ChEBI39429

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39429.sdf

Formula	C₃F₆O
MW	166.03
InChIKey	VBZWSGALLODQNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.6801
PSA	17.07
MR	17.117
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.42633
PM7_Total_Energy_ev	-3458.1134
PM7_Electronic_Energy_ev	-11927.25296
PM7_Dipole_Debye	0.41772
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-2.231
PM7_COSMO_Area_square_ang	139.6
PM7_COSMO_Volue_cubic_ang	133.29
PM7_Electron_Affinity_ev	2.231
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	10.052
PM7_Global_Hardness_ev	5.026
PM7_Global_Softness_ev	0.19896538002387584
PM7_Chemical_Potential_ev	-7.257
PM7_Electronigativity_ev	7.257
PM7_Back_Donation_Energy_ev	-1.2565
PM7_Electrophilicity_ev	5.239161261440509
OPENEYE_Name	1,1,1,3,3,3-hexafluoropropan-2-one
SMILES	C(=O)(C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)C(F)(F)F
InChI	1/C3F6O/c4-2(5,6)1(10)3(7,8)9
InChI_3D	1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
AuxInfo	1/0/N:1,2,3,5,6,7,8,9,10,4/E:(2,3)(4,5,6,7,8,9)/rA:10nCCCOFFFFFF/rB:s1;s1;d1;s2;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;
Duplicates	ChEBI39429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39429.sdf