CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39044 (12610)

Formula C₁₈H₂₃F₁₃

MW 486.38

InChIKey JJMVDGDNGYCDLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 12

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 9.73

logP 8.8122

PSA 0

MR 89.057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -682.02796

PM7_Total_Energy_ev -8577.06314

PM7_Electronic_Energy_ev -65813.94017

PM7_Dipole_Debye 3.45791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.913

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 375.21

PM7_COSMO_Volue_cubic_ang 506.62

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 10.913

PM7_Energy_Gap_ev 10.7

PM7_Global_Hardness_ev 5.35

PM7_Global_Softness_ev 0.18691588785046728

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.3375

PM7_Electrophilicity_ev 2.8922400934579438

OPENEYE_Name (~{E})-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene

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

Canonical_SMILES CCCCCCCCCC/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI 1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3

InChI_3D 1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+

AuxInfo 1/0/N:3,5,7,9,11,12,10,8,6,4,1,2,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31)/rA:54nCCCCCCCCCCCCCCCCCCFFFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10s11;s2;s13;s14;s15;s16;s17;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;.866,-1.2321,0;-.866,-2.2321,0;1.366,-2.0981,0;-.366,-3.0981,0;1.866,-2.9641,0;.134,-3.9641,0;2.366,-3.8301,0;.634,-4.8301,0;2.866,-4.6962,0;1.134,-5.6962,0;3.366,-5.5622,0;1.634,-6.5622,0;3,-6.9282,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;

Duplicates ChEBI39044;ChEBI46693;ChEBI46694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39044.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39044.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39044.sdf

Formula	C₁₈H₂₃F₁₃
MW	486.38
InChIKey	JJMVDGDNGYCDLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	12
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	9.73
logP	8.8122
PSA	0
MR	89.057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-682.02796
PM7_Total_Energy_ev	-8577.06314
PM7_Electronic_Energy_ev	-65813.94017
PM7_Dipole_Debye	3.45791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.913
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	375.21
PM7_COSMO_Volue_cubic_ang	506.62
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	10.913
PM7_Energy_Gap_ev	10.7
PM7_Global_Hardness_ev	5.35
PM7_Global_Softness_ev	0.18691588785046728
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.3375
PM7_Electrophilicity_ev	2.8922400934579438
OPENEYE_Name	(~{E})-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
SMILES	C(=CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3
InChI_3D	1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+
AuxInfo	1/0/N:3,5,7,9,11,12,10,8,6,4,1,2,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31)/rA:54nCCCCCCCCCCCCCCCCCCFFFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10s11;s2;s13;s14;s15;s16;s17;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;.866,-1.2321,0;-.866,-2.2321,0;1.366,-2.0981,0;-.366,-3.0981,0;1.866,-2.9641,0;.134,-3.9641,0;2.366,-3.8301,0;.634,-4.8301,0;2.866,-4.6962,0;1.134,-5.6962,0;3.366,-5.5622,0;1.634,-6.5622,0;3,-6.9282,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;
Duplicates	ChEBI39044;ChEBI46693;ChEBI46694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39044.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39044.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39044.sdf