CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35549 (11551)

Formula C₈HF₁₅O₂

MW 414.09

InChIKey SNGREZUHAYWORS-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

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 4.41

logP 4.4451

PSA 37.3

MR 43.3728

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -813.84027

PM7_Total_Energy_ev -8572.88467

PM7_Electronic_Energy_ev -52193.11312

PM7_Dipole_Debye 1.72659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.261

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 251.68

PM7_COSMO_Volue_cubic_ang 307.57

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 12.261

PM7_Energy_Gap_ev 11.348

PM7_Global_Hardness_ev 5.674

PM7_Global_Softness_ev 0.17624250969333805

PM7_Chemical_Potential_ev -6.587

PM7_Electronigativity_ev 6.587

PM7_Back_Donation_Energy_ev -1.4185

PM7_Electrophilicity_ev 3.823455146281283

OPENEYE_Name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid

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

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

InChI 1/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/f/h24H

InChI_3D 1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,9,10/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)/F:1,2,3,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,10,9/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)/rA:26nCCCCCCCCOOFFFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/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;-3.5,-6.0622,0;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;-2.634,-6.5622,0;-4.366,-5.5622,0;-4,-6.9282,0;-.25,1.299,0;

Duplicates ChEBI35549

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35549.sdf

Formula	C₈HF₁₅O₂
MW	414.09
InChIKey	SNGREZUHAYWORS-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
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	4.41
logP	4.4451
PSA	37.3
MR	43.3728
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-813.84027
PM7_Total_Energy_ev	-8572.88467
PM7_Electronic_Energy_ev	-52193.11312
PM7_Dipole_Debye	1.72659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.261
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	251.68
PM7_COSMO_Volue_cubic_ang	307.57
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	12.261
PM7_Energy_Gap_ev	11.348
PM7_Global_Hardness_ev	5.674
PM7_Global_Softness_ev	0.17624250969333805
PM7_Chemical_Potential_ev	-6.587
PM7_Electronigativity_ev	6.587
PM7_Back_Donation_Energy_ev	-1.4185
PM7_Electrophilicity_ev	3.823455146281283
OPENEYE_Name	2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
SMILES	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Canonical_SMILES	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/f/h24H
InChI_3D	1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,9,10/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)/F:1,2,3,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,10,9/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)/rA:26nCCCCCCCCOOFFFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/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;-3.5,-6.0622,0;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;-2.634,-6.5622,0;-4.366,-5.5622,0;-4,-6.9282,0;-.25,1.299,0;
Duplicates	ChEBI35549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35549.sdf