CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39003 (12589)

Formula C₁₁F₁₈

MW 474.12

InChIKey WKHMXCIUCCIPOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 31

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 4.49

logP 5.5126

PSA 0

MR 49.687

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -865.13809

PM7_Total_Energy_ev -9734.47877

PM7_Electronic_Energy_ev -67257.05546

PM7_Dipole_Debye 0.51857

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -14.246

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 248.42

PM7_COSMO_Volue_cubic_ang 328.92

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 14.246

PM7_Energy_Gap_ev 13.369

PM7_Global_Hardness_ev 6.6845

PM7_Global_Softness_ev 0.14959982048021542

PM7_Chemical_Potential_ev -7.5615

PM7_Electronigativity_ev 7.5615

PM7_Back_Donation_Energy_ev -1.671125

PM7_Electrophilicity_ev 4.2767807801630635

OPENEYE_Name 1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(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)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)F

InChI 1/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24

InChI_3D 1S/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24/t1-,2+,3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3,4)(5,6,7)(8,9,10)(12,13,14)(15,16,17,18,19,20)(21,22,23,24,25,26)(27,28,29)/rA:29nCCCCCCCCCCCFFFFFFFFFFFFFFFFFF/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;/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;-.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;.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;

Duplicates ChEBI39003

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39003.sdf

Formula	C₁₁F₁₈
MW	474.12
InChIKey	WKHMXCIUCCIPOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	31
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	4.49
logP	5.5126
PSA	0
MR	49.687
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-865.13809
PM7_Total_Energy_ev	-9734.47877
PM7_Electronic_Energy_ev	-67257.05546
PM7_Dipole_Debye	0.51857
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-14.246
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	248.42
PM7_COSMO_Volue_cubic_ang	328.92
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	14.246
PM7_Energy_Gap_ev	13.369
PM7_Global_Hardness_ev	6.6845
PM7_Global_Softness_ev	0.14959982048021542
PM7_Chemical_Potential_ev	-7.5615
PM7_Electronigativity_ev	7.5615
PM7_Back_Donation_Energy_ev	-1.671125
PM7_Electrophilicity_ev	4.2767807801630635
OPENEYE_Name	1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(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)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)F
InChI	1/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24
InChI_3D	1S/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24/t1-,2+,3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3,4)(5,6,7)(8,9,10)(12,13,14)(15,16,17,18,19,20)(21,22,23,24,25,26)(27,28,29)/rA:29nCCCCCCCCCCCFFFFFFFFFFFFFFFFFF/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;/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;-.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;.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;
Duplicates	ChEBI39003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39003.sdf