CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39007 (12594)

Formula C₁₂F₂₀

MW 524.13

InChIKey LRMQIJUOLGKFKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 5.59

logP 6.353

PSA 0

MR 54.336

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -974.30768

PM7_Total_Energy_ev -10789.25577

PM7_Electronic_Energy_ev -79229.97246

PM7_Dipole_Debye 0.5897

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -14.194

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 264.94

PM7_COSMO_Volue_cubic_ang 357.97

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 14.194

PM7_Energy_Gap_ev 13.18

PM7_Global_Hardness_ev 6.59

PM7_Global_Softness_ev 0.15174506828528073

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -1.6475

PM7_Electrophilicity_ev 4.3870118361153265

OPENEYE_Name 1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane

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

Canonical_SMILES FC1(F)[C@]2(F)C(F)(F)[C@@]3(C([C@@]1(F)C([C@](C2(F)F)(C3(F)F)C(F)(F)F)(F)F)(F)F)C(F)(F)F

InChI 1/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26

InChI_3D 1S/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26/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/E:(1,2)(3,4)(6,7,8,9)(11,12)(13,14)(15,16)(17,18,19,20,21,22,23,24)(25,26)(27,28,29,30,31,32)/rA:32nCCCCCCCCCCCCFFFFFFFFFFFFFFFFFFFF/rB:;;;s1s2;s1s3;s1s4;s2s3;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;.971,-1.4503,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;-.0692,-.9976,0;-.9166,.3998,0;2.8973,-.6396,0;1.5994,-.9863,0;.1015,1.1361,0;.5112,2.26,0;2.3262,-.2805,0;1.1622,-.2191,0;-.152,1.8441,0;.6172,2.9342,0;3.0411,2.8547,0;3.7738,1.7548,0;1.9697,-1.5027,0;-.0276,-1.3979,0;.9186,-2.4489,0;-1.1473,.6115,0;-.4167,2.4733,0;-1.7129,1.9077,0;

Duplicates ChEBI39007

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39007.sdf

Formula	C₁₂F₂₀
MW	524.13
InChIKey	LRMQIJUOLGKFKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	5.59
logP	6.353
PSA	0
MR	54.336
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-974.30768
PM7_Total_Energy_ev	-10789.25577
PM7_Electronic_Energy_ev	-79229.97246
PM7_Dipole_Debye	0.5897
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-14.194
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	264.94
PM7_COSMO_Volue_cubic_ang	357.97
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	14.194
PM7_Energy_Gap_ev	13.18
PM7_Global_Hardness_ev	6.59
PM7_Global_Softness_ev	0.15174506828528073
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-1.6475
PM7_Electrophilicity_ev	4.3870118361153265
OPENEYE_Name	1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane
SMILES	C12(C(C3(C(C(C1(F)F)(C(C(C2(F)F)(C3(F)F)F)(F)F)F)(F)F)C(F)(F)F)(F)F)C(F)(F)F
Canonical_SMILES	FC1(F)[C@]2(F)C(F)(F)[C@@]3(C([C@@]1(F)C([C@](C2(F)F)(C3(F)F)C(F)(F)F)(F)F)(F)F)C(F)(F)F
InChI	1/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26
InChI_3D	1S/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26/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/E:(1,2)(3,4)(6,7,8,9)(11,12)(13,14)(15,16)(17,18,19,20,21,22,23,24)(25,26)(27,28,29,30,31,32)/rA:32nCCCCCCCCCCCCFFFFFFFFFFFFFFFFFFFF/rB:;;;s1s2;s1s3;s1s4;s2s3;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;.971,-1.4503,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;-.0692,-.9976,0;-.9166,.3998,0;2.8973,-.6396,0;1.5994,-.9863,0;.1015,1.1361,0;.5112,2.26,0;2.3262,-.2805,0;1.1622,-.2191,0;-.152,1.8441,0;.6172,2.9342,0;3.0411,2.8547,0;3.7738,1.7548,0;1.9697,-1.5027,0;-.0276,-1.3979,0;.9186,-2.4489,0;-1.1473,.6115,0;-.4167,2.4733,0;-1.7129,1.9077,0;
Duplicates	ChEBI39007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39007.sdf