CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39423_s0 (12755)

Formula C₁₄F₂₄

MW 624.15

InChIKey QKENRHXGDUPTEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 2

XLogP3 0

XLogP 6.09

logP 7.2134

PSA 0

MR 64.826

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1138.0463

PM7_Total_Energy_ev -12896.50378

PM7_Electronic_Energy_ev -102295.37193

PM7_Dipole_Debye 0.13118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.668

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 312.33

PM7_COSMO_Volue_cubic_ang 432.78

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 13.668

PM7_Energy_Gap_ev 12.575

PM7_Global_Hardness_ev 6.2875

PM7_Global_Softness_ev 0.15904572564612326

PM7_Chemical_Potential_ev -7.3805

PM7_Electronigativity_ev 7.3805

PM7_Back_Donation_Energy_ev -1.571875

PM7_Electrophilicity_ev 4.331751908548708

OPENEYE_Name (4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{R})-1,1,2,2,3,3,4,4,4~{a},4~{b},5,5,6,6,7,7,8,8,8~{a},9,9,10,10,10~{a}-tetracosafluorophenanthrene

SMILES C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F

Canonical_SMILES FC1(F)C(F)(F)C(F)(F)C([C@]2([C@@]1(F)[C@]1(F)C(F)(F)C(F)(F)C(C([C@@]1(F)C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F

InChI 1/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20

InChI_3D 1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20/t1-,2+,3+,4-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/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)(27,28,29,30)(31,32,33,34)(35,36,37,38)/rA:38cCCCCCCCCCCCCCCFFFFFFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s5;s6;s9s11;s10s12;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.0078,-.0102,0;2.526,.8453,0;2.005,-.0083,0;4.0285,-.0149,0;2.4445,-1.2262,0;1.3269,-1.8653,0;3.6903,-1.8829,0;2.5803,-1.2359,0;1.082,2.0793,0;2.1964,2.7179,0;2.8582,2.7179,0;3.9703,2.0696,0;-.4273,1.215,0;.6898,1.8497,0;4.3648,1.8382,0;5.4788,1.1931,0;.6649,-1.8597,0;-.4437,-1.2099,0;5.4712,-1.2484,0;4.3546,-1.8869,0;-.7702,-.6378,0;-.7612,.6485,0;5.81,.6122,0;5.8053,-.6729,0;

Duplicates ChEBI39423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39423_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39423_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39423_s0.sdf

Formula	C₁₄F₂₄
MW	624.15
InChIKey	QKENRHXGDUPTEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	2
XLogP3	0
XLogP	6.09
logP	7.2134
PSA	0
MR	64.826
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1138.0463
PM7_Total_Energy_ev	-12896.50378
PM7_Electronic_Energy_ev	-102295.37193
PM7_Dipole_Debye	0.13118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.668
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	312.33
PM7_COSMO_Volue_cubic_ang	432.78
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	13.668
PM7_Energy_Gap_ev	12.575
PM7_Global_Hardness_ev	6.2875
PM7_Global_Softness_ev	0.15904572564612326
PM7_Chemical_Potential_ev	-7.3805
PM7_Electronigativity_ev	7.3805
PM7_Back_Donation_Energy_ev	-1.571875
PM7_Electrophilicity_ev	4.331751908548708
OPENEYE_Name	(4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{R})-1,1,2,2,3,3,4,4,4~{a},4~{b},5,5,6,6,7,7,8,8,8~{a},9,9,10,10,10~{a}-tetracosafluorophenanthrene
SMILES	C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F
Canonical_SMILES	FC1(F)C(F)(F)C(F)(F)C([C@]2([C@@]1(F)[C@]1(F)C(F)(F)C(F)(F)C(C([C@@]1(F)C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F
InChI	1/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20
InChI_3D	1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20/t1-,2+,3+,4-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/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)(27,28,29,30)(31,32,33,34)(35,36,37,38)/rA:38cCCCCCCCCCCCCCCFFFFFFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s5;s6;s9s11;s10s12;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.0078,-.0102,0;2.526,.8453,0;2.005,-.0083,0;4.0285,-.0149,0;2.4445,-1.2262,0;1.3269,-1.8653,0;3.6903,-1.8829,0;2.5803,-1.2359,0;1.082,2.0793,0;2.1964,2.7179,0;2.8582,2.7179,0;3.9703,2.0696,0;-.4273,1.215,0;.6898,1.8497,0;4.3648,1.8382,0;5.4788,1.1931,0;.6649,-1.8597,0;-.4437,-1.2099,0;5.4712,-1.2484,0;4.3546,-1.8869,0;-.7702,-.6378,0;-.7612,.6485,0;5.81,.6122,0;5.8053,-.6729,0;
Duplicates	ChEBI39423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39423_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39423_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39423_s0.sdf