CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13117 (10883)

Formula C₃H₃F₅

MW 134.06

InChIKey MSSNHSVIGIHOJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 8

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 2.14

logP 2.2039

PSA 0

MR 16.828

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.84555

PM7_Total_Energy_ev -2738.28228

PM7_Electronic_Energy_ev -8729.12921

PM7_Dipole_Debye 1.7036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.651

PM7_LUMO_Energy_ev 0.918

PM7_COSMO_Area_square_ang 129.17

PM7_COSMO_Volue_cubic_ang 119.65

PM7_Electron_Affinity_ev -0.918

PM7_Ionization_Energy_ev 13.651

PM7_Energy_Gap_ev 14.569

PM7_Global_Hardness_ev 7.2845

PM7_Global_Softness_ev 0.1372777815910495

PM7_Chemical_Potential_ev -6.3665

PM7_Electronigativity_ev 6.3665

PM7_Back_Donation_Energy_ev -1.821125

PM7_Electrophilicity_ev 2.782093640606768

OPENEYE_Name 1,1,1,3,3-pentafluoropropane

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

Canonical_SMILES FC(CC(F)(F)F)F

InChI 1/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2

InChI_3D 1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(4,5)(6,7,8)/rA:11nCCCFFFFFHHH/rB:s1;s1;s2;s2;s3;s3;s3;s1;s1;s2;/rC:;1,0,0;-1,0,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;

Duplicates DB13117

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13117.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13117.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13117.sdf

Formula	C₃H₃F₅
MW	134.06
InChIKey	MSSNHSVIGIHOJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	8
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	2.14
logP	2.2039
PSA	0
MR	16.828
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.84555
PM7_Total_Energy_ev	-2738.28228
PM7_Electronic_Energy_ev	-8729.12921
PM7_Dipole_Debye	1.7036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.651
PM7_LUMO_Energy_ev	0.918
PM7_COSMO_Area_square_ang	129.17
PM7_COSMO_Volue_cubic_ang	119.65
PM7_Electron_Affinity_ev	-0.918
PM7_Ionization_Energy_ev	13.651
PM7_Energy_Gap_ev	14.569
PM7_Global_Hardness_ev	7.2845
PM7_Global_Softness_ev	0.1372777815910495
PM7_Chemical_Potential_ev	-6.3665
PM7_Electronigativity_ev	6.3665
PM7_Back_Donation_Energy_ev	-1.821125
PM7_Electrophilicity_ev	2.782093640606768
OPENEYE_Name	1,1,1,3,3-pentafluoropropane
SMILES	C(C(F)F)C(F)(F)F
Canonical_SMILES	FC(CC(F)(F)F)F
InChI	1/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2
InChI_3D	1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(4,5)(6,7,8)/rA:11nCCCFFFFFHHH/rB:s1;s1;s2;s2;s3;s3;s3;s1;s1;s2;/rC:;1,0,0;-1,0,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;
Duplicates	DB13117
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13117.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13117.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13117.sdf