CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35547 (11550)

Formula C₇HF₁₃O₂

MW 364.08

InChIKey ZWBAMYVPMDSJGQ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

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 3.73

logP 3.8098

PSA 37.3

MR 38.4258

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -717.69988

PM7_Total_Energy_ev -7518.6439

PM7_Electronic_Energy_ev -42470.56335

PM7_Dipole_Debye 1.40279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.192

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 232.56

PM7_COSMO_Volue_cubic_ang 277.5

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 12.192

PM7_Energy_Gap_ev 11.338

PM7_Global_Hardness_ev 5.669

PM7_Global_Softness_ev 0.1763979537837361

PM7_Chemical_Potential_ev -6.523

PM7_Electronigativity_ev 6.523

PM7_Back_Donation_Energy_ev -1.41725

PM7_Electrophilicity_ev 3.7528249250308696

OPENEYE_Name 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid

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

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

InChI 1/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)/f/h21H

InChI_3D 1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22,8,9/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20)(21,22)/F:1,2,3,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22,9,8/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20)/rA:23nCCCCCCCOOFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;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;-1.134,-3.9641,0;-2.866,-2.9641,0;-1.634,-4.8301,0;-3.366,-3.8301,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-3.5,-6.0622,0;-.25,1.299,0;

Duplicates ChEBI35547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35547.sdf

Formula	C₇HF₁₃O₂
MW	364.08
InChIKey	ZWBAMYVPMDSJGQ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
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	3.73
logP	3.8098
PSA	37.3
MR	38.4258
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-717.69988
PM7_Total_Energy_ev	-7518.6439
PM7_Electronic_Energy_ev	-42470.56335
PM7_Dipole_Debye	1.40279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.192
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	232.56
PM7_COSMO_Volue_cubic_ang	277.5
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	12.192
PM7_Energy_Gap_ev	11.338
PM7_Global_Hardness_ev	5.669
PM7_Global_Softness_ev	0.1763979537837361
PM7_Chemical_Potential_ev	-6.523
PM7_Electronigativity_ev	6.523
PM7_Back_Donation_Energy_ev	-1.41725
PM7_Electrophilicity_ev	3.7528249250308696
OPENEYE_Name	2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
SMILES	C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Canonical_SMILES	OC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)/f/h21H
InChI_3D	1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22,8,9/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20)(21,22)/F:1,2,3,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22,9,8/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20)/rA:23nCCCCCCCOOFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;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;-1.134,-3.9641,0;-2.866,-2.9641,0;-1.634,-4.8301,0;-3.366,-3.8301,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-3.5,-6.0622,0;-.25,1.299,0;
Duplicates	ChEBI35547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35547.sdf