CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02922 (3198)

Formula C₃H₂F₆O₂

MW 184.05

InChIKey AKVXSYUWYXOLMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 0.7919

PSA 40.46

MR 19.2786

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.2378

PM7_Total_Energy_ev -3781.07409

PM7_Electronic_Energy_ev -14713.91594

PM7_Dipole_Debye 1.24724

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.669

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 148.32

PM7_COSMO_Volue_cubic_ang 149.85

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 12.669

PM7_Energy_Gap_ev 12.62

PM7_Global_Hardness_ev 6.31

PM7_Global_Softness_ev 0.15847860538827258

PM7_Chemical_Potential_ev -6.359

PM7_Electronigativity_ev 6.359

PM7_Back_Donation_Energy_ev -1.5775

PM7_Electrophilicity_ev 3.2041902535657685

OPENEYE_Name 1,1,1,3,3,3-hexafluoropropane-2,2-diol

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

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

InChI 1/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H

InChI_3D 1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H

AuxInfo 1/0/N:1,2,3,6,7,8,9,10,11,4,5/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:13nCCCOOFFFFFFHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s5;/rC:;1,0,0;-1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,0,0;-1,-1,0;-1,1,0;-2,0,0;.433,-1.25,0;-.433,1.25,0;

Duplicates DB02922

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02922.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02922.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02922.sdf

Formula	C₃H₂F₆O₂
MW	184.05
InChIKey	AKVXSYUWYXOLMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	0.7919
PSA	40.46
MR	19.2786
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.2378
PM7_Total_Energy_ev	-3781.07409
PM7_Electronic_Energy_ev	-14713.91594
PM7_Dipole_Debye	1.24724
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.669
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	148.32
PM7_COSMO_Volue_cubic_ang	149.85
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	12.669
PM7_Energy_Gap_ev	12.62
PM7_Global_Hardness_ev	6.31
PM7_Global_Softness_ev	0.15847860538827258
PM7_Chemical_Potential_ev	-6.359
PM7_Electronigativity_ev	6.359
PM7_Back_Donation_Energy_ev	-1.5775
PM7_Electrophilicity_ev	3.2041902535657685
OPENEYE_Name	1,1,1,3,3,3-hexafluoropropane-2,2-diol
SMILES	C(C(F)(F)F)(C(F)(F)F)(O)O
Canonical_SMILES	OC(C(F)(F)F)(C(F)(F)F)O
InChI	1/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
InChI_3D	1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
AuxInfo	1/0/N:1,2,3,6,7,8,9,10,11,4,5/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:13nCCCOOFFFFFFHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s5;/rC:;1,0,0;-1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,0,0;-1,-1,0;-1,1,0;-2,0,0;.433,-1.25,0;-.433,1.25,0;
Duplicates	DB02922
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02922.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02922.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02922.sdf