CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38810 (12487)

Formula C₁₀H₂F₁₈

MW 464.12

InChIKey FSOCDJTVKIHJDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 6.71

logP 6.479

PSA 0

MR 50.932

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -875.77155

PM7_Total_Energy_ev -9638.56777

PM7_Electronic_Energy_ev -59808.30701

PM7_Dipole_Debye 0.34379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.388

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 289.63

PM7_COSMO_Volue_cubic_ang 364.54

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 12.388

PM7_Energy_Gap_ev 10.88

PM7_Global_Hardness_ev 5.44

PM7_Global_Softness_ev 0.18382352941176472

PM7_Chemical_Potential_ev -6.948

PM7_Electronigativity_ev 6.948

PM7_Back_Donation_Energy_ev -1.36

PM7_Electrophilicity_ev 4.437013235294118

OPENEYE_Name (~{E})-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene

SMILES C(=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

Canonical_SMILES FC(C(C(C(F)(F)F)(F)F)(F)F)(/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F

InChI 1/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H

InChI_3D 1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26,27,28)/rA:30nCCCCCCCCCCFFFFFFFFFFFFFFFFFFHH/rB:w1;s1;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;1.5,-4.3301,0;-1.366,.366,0;.366,1.366,0;.866,-1.2321,0;-.866,-2.2321,0;-1.866,1.2321,0;-.134,2.2321,0;1.366,-2.0981,0;-.366,-3.0981,0;-2.366,2.0981,0;-.634,3.0981,0;1.866,-2.9641,0;.134,-3.9641,0;-2.866,2.9641,0;-1.134,3.9641,0;-2.5,4.3301,0;2.366,-3.8301,0;.634,-4.8301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;

Duplicates ChEBI38810;ChEBI46753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38810.sdf

Formula	C₁₀H₂F₁₈
MW	464.12
InChIKey	FSOCDJTVKIHJDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	6.71
logP	6.479
PSA	0
MR	50.932
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-875.77155
PM7_Total_Energy_ev	-9638.56777
PM7_Electronic_Energy_ev	-59808.30701
PM7_Dipole_Debye	0.34379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.388
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	289.63
PM7_COSMO_Volue_cubic_ang	364.54
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	12.388
PM7_Energy_Gap_ev	10.88
PM7_Global_Hardness_ev	5.44
PM7_Global_Softness_ev	0.18382352941176472
PM7_Chemical_Potential_ev	-6.948
PM7_Electronigativity_ev	6.948
PM7_Back_Donation_Energy_ev	-1.36
PM7_Electrophilicity_ev	4.437013235294118
OPENEYE_Name	(~{E})-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene
SMILES	C(=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(F)(F)F)(F)F)(F)F)(/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
InChI	1/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H
InChI_3D	1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26,27,28)/rA:30nCCCCCCCCCCFFFFFFFFFFFFFFFFFFHH/rB:w1;s1;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;1.5,-4.3301,0;-1.366,.366,0;.366,1.366,0;.866,-1.2321,0;-.866,-2.2321,0;-1.866,1.2321,0;-.134,2.2321,0;1.366,-2.0981,0;-.366,-3.0981,0;-2.366,2.0981,0;-.634,3.0981,0;1.866,-2.9641,0;.134,-3.9641,0;-2.866,2.9641,0;-1.134,3.9641,0;-2.5,4.3301,0;2.366,-3.8301,0;.634,-4.8301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;
Duplicates	ChEBI38810;ChEBI46753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38810.sdf