CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39002 (12588)

Formula C₁₀F₁₆

MW 424.11

InChIKey FRZFEPXEUZSBLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 28

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 0

XLogP3 0

XLogP 3.39

logP 4.6722

PSA 0

MR 45.038

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -756.15186

PM7_Total_Energy_ev -8679.70542

PM7_Electronic_Energy_ev -56038.567

PM7_Dipole_Debye 0.00081

PM7_Point_Group Td

PM7_HOMO_Energy_ev -14.267

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 231.48

PM7_COSMO_Volue_cubic_ang 299.45

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 14.267

PM7_Energy_Gap_ev 13.596

PM7_Global_Hardness_ev 6.798

PM7_Global_Softness_ev 0.14710208884966167

PM7_Chemical_Potential_ev -7.469

PM7_Electronigativity_ev 7.469

PM7_Back_Donation_Energy_ev -1.6995

PM7_Electrophilicity_ev 4.10311569579288

OPENEYE_Name 1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluoroadamantane

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

Canonical_SMILES F[C@]12C(F)(F)[C@@]3(F)C([C@@](C2(F)F)(C([C@@](C1(F)F)(C3(F)F)F)(F)F)F)(F)F

InChI 1/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24

InChI_3D 1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24/t1-,2+,3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,21,22,19,20,23,24,25,26/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)/rA:26nCCCCCCCCCCFFFFFFFFFFFFFFFF/rB:;;;s1s2;s1s3;s2s3;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0104,-.7013,0;-.0838,1.2685,0;3.718,.474,0;1.8206,3.2925,0;-.0692,-.9976,0;-.9166,.3998,0;2.8973,-.6396,0;1.5994,-.9863,0;2.3262,-.2805,0;1.1622,-.2191,0;.1015,1.1361,0;.5112,2.26,0;-.152,1.8441,0;.6172,2.9342,0;3.0411,2.8547,0;3.7738,1.7548,0;

Duplicates ChEBI39002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39002.sdf

Formula	C₁₀F₁₆
MW	424.11
InChIKey	FRZFEPXEUZSBLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	28
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	0
XLogP3	0
XLogP	3.39
logP	4.6722
PSA	0
MR	45.038
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-756.15186
PM7_Total_Energy_ev	-8679.70542
PM7_Electronic_Energy_ev	-56038.567
PM7_Dipole_Debye	0.00081
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	-14.267
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	231.48
PM7_COSMO_Volue_cubic_ang	299.45
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	14.267
PM7_Energy_Gap_ev	13.596
PM7_Global_Hardness_ev	6.798
PM7_Global_Softness_ev	0.14710208884966167
PM7_Chemical_Potential_ev	-7.469
PM7_Electronigativity_ev	7.469
PM7_Back_Donation_Energy_ev	-1.6995
PM7_Electrophilicity_ev	4.10311569579288
OPENEYE_Name	1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluoroadamantane
SMILES	C12(C(C3(C(C(C1(F)F)(C(C(C2(F)F)(C3(F)F)F)(F)F)F)(F)F)F)(F)F)F
Canonical_SMILES	F[C@]12C(F)(F)[C@@]3(F)C([C@@](C2(F)F)(C([C@@](C1(F)F)(C3(F)F)F)(F)F)F)(F)F
InChI	1/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24
InChI_3D	1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24/t1-,2+,3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,21,22,19,20,23,24,25,26/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)/rA:26nCCCCCCCCCCFFFFFFFFFFFFFFFF/rB:;;;s1s2;s1s3;s2s3;s1s4;s2s4;s3s4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0104,-.7013,0;-.0838,1.2685,0;3.718,.474,0;1.8206,3.2925,0;-.0692,-.9976,0;-.9166,.3998,0;2.8973,-.6396,0;1.5994,-.9863,0;2.3262,-.2805,0;1.1622,-.2191,0;.1015,1.1361,0;.5112,2.26,0;-.152,1.8441,0;.6172,2.9342,0;3.0411,2.8547,0;3.7738,1.7548,0;
Duplicates	ChEBI39002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39002.sdf