CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41253 (13010)

Formula C₁₄H₃₀

MW 198.39

InChIKey BGHCVCJVXZWKCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 14

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 7.95

logP 5.7074

PSA 0

MR 69.412

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.60131

PM7_Total_Energy_ev -2126.48654

PM7_Electronic_Energy_ev -14057.90998

PM7_Dipole_Debye 0.00108

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev 3.798

PM7_COSMO_Area_square_ang 316.24

PM7_COSMO_Volue_cubic_ang 318.96

PM7_Electron_Affinity_ev -3.798

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 14.667

PM7_Global_Hardness_ev 7.3335

PM7_Global_Softness_ev 0.1363605372605168

PM7_Chemical_Potential_ev -3.5355

PM7_Electronigativity_ev 3.5355

PM7_Back_Donation_Energy_ev -1.833375

PM7_Electrophilicity_ev 0.8522370116588259

OPENEYE_Name tetradecane

SMILES CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC

InChI 1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI_3D 1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:44nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;12,1,0;0,1,0;11,1,0;1,1,0;10,1,0;2,1,0;9,1,0;3,1,0;8,1,0;4,1,0;7,1,0;5,1,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;12,1.5,0;12,.5,0;12.5,1,0;0,1.5,0;-.5,1,0;11,.5,0;11,1.5,0;1,1.5,0;1,.5,0;10,.5,0;10,1.5,0;2,1.5,0;2,.5,0;9,.5,0;9,1.5,0;3,1.5,0;3,.5,0;8,.5,0;8,1.5,0;4,1.5,0;4,.5,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;6,.5,0;6,1.5,0;

Duplicates ChEBI41253

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41253.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41253.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41253.sdf

Formula	C₁₄H₃₀
MW	198.39
InChIKey	BGHCVCJVXZWKCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	14
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	7.95
logP	5.7074
PSA	0
MR	69.412
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.60131
PM7_Total_Energy_ev	-2126.48654
PM7_Electronic_Energy_ev	-14057.90998
PM7_Dipole_Debye	0.00108
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	3.798
PM7_COSMO_Area_square_ang	316.24
PM7_COSMO_Volue_cubic_ang	318.96
PM7_Electron_Affinity_ev	-3.798
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	14.667
PM7_Global_Hardness_ev	7.3335
PM7_Global_Softness_ev	0.1363605372605168
PM7_Chemical_Potential_ev	-3.5355
PM7_Electronigativity_ev	3.5355
PM7_Back_Donation_Energy_ev	-1.833375
PM7_Electrophilicity_ev	0.8522370116588259
OPENEYE_Name	tetradecane
SMILES	CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC
InChI	1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChI_3D	1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:44nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;12,1,0;0,1,0;11,1,0;1,1,0;10,1,0;2,1,0;9,1,0;3,1,0;8,1,0;4,1,0;7,1,0;5,1,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;12,1.5,0;12,.5,0;12.5,1,0;0,1.5,0;-.5,1,0;11,.5,0;11,1.5,0;1,1.5,0;1,.5,0;10,.5,0;10,1.5,0;2,1.5,0;2,.5,0;9,.5,0;9,1.5,0;3,1.5,0;3,.5,0;8,.5,0;8,1.5,0;4,1.5,0;4,.5,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;6,.5,0;6,1.5,0;
Duplicates	ChEBI41253
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41253.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41253.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41253.sdf