CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38397 (12316)

Formula C₉HF₁₇O₂

MW 464.1

InChIKey UZUFPBIDKMEQEQ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 5.08

logP 5.0804

PSA 37.3

MR 48.3198

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -910.22715

PM7_Total_Energy_ev -9627.13822

PM7_Electronic_Energy_ev -62286.16681

PM7_Dipole_Debye 1.80638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.264

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 273.45

PM7_COSMO_Volue_cubic_ang 341.31

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 12.264

PM7_Energy_Gap_ev 11.348

PM7_Global_Hardness_ev 5.674

PM7_Global_Softness_ev 0.17624250969333805

PM7_Chemical_Potential_ev -6.59

PM7_Electronigativity_ev 6.59

PM7_Back_Donation_Energy_ev -1.4185

PM7_Electrophilicity_ev 3.8269386676066266

OPENEYE_Name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid

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

InChI 1/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)/f/h27H

InChI_3D 1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,10,11/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26)(27,28)/F:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,11,10/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26)/rA:29nCCCCCCCCCOOFFFFFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;/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;-4,-6.9282,0;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;-3.134,-7.4282,0;-4.866,-6.4282,0;-4.5,-7.7942,0;-.25,1.299,0;

Duplicates ChEBI38397

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38397.sdf

Formula	C₉HF₁₇O₂
MW	464.1
InChIKey	UZUFPBIDKMEQEQ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	5.08
logP	5.0804
PSA	37.3
MR	48.3198
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-910.22715
PM7_Total_Energy_ev	-9627.13822
PM7_Electronic_Energy_ev	-62286.16681
PM7_Dipole_Debye	1.80638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.264
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	273.45
PM7_COSMO_Volue_cubic_ang	341.31
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	12.264
PM7_Energy_Gap_ev	11.348
PM7_Global_Hardness_ev	5.674
PM7_Global_Softness_ev	0.17624250969333805
PM7_Chemical_Potential_ev	-6.59
PM7_Electronigativity_ev	6.59
PM7_Back_Donation_Energy_ev	-1.4185
PM7_Electrophilicity_ev	3.8269386676066266
OPENEYE_Name	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
SMILES	C(=O)(C(C(C(C(C(C(C(C(F)(F)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(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)/f/h27H
InChI_3D	1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,10,11/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26)(27,28)/F:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,11,10/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26)/rA:29nCCCCCCCCCOOFFFFFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;/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;-4,-6.9282,0;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;-3.134,-7.4282,0;-4.866,-6.4282,0;-4.5,-7.7942,0;-.25,1.299,0;
Duplicates	ChEBI38397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38397.sdf