CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36756_s0 (11962)

Formula C₁₅H₃₂

MW 212.42

InChIKey YFHFHLSMISYUAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

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 7.78

logP 5.6652

PSA 0

MR 74.219

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.50524

PM7_Total_Energy_ev -2276.29783

PM7_Electronic_Energy_ev -17443.18133

PM7_Dipole_Debye 0.0581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev 3.959

PM7_COSMO_Area_square_ang 300.92

PM7_COSMO_Volue_cubic_ang 351.16

PM7_Electron_Affinity_ev -3.959

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 14.698

PM7_Global_Hardness_ev 7.349

PM7_Global_Softness_ev 0.13607293509320997

PM7_Chemical_Potential_ev -3.39

PM7_Electronigativity_ev 3.39

PM7_Back_Donation_Energy_ev -1.83725

PM7_Electrophilicity_ev 0.7818818886923391

OPENEYE_Name (6~{R},10~{S})-2,6,10-trimethyldodecane

SMILES CCC(C)CCCC(C)CCCC(C)C

Canonical_SMILES CC[C@@H](CCC[C@@H](CCCC(C)C)C)C

InChI 1/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3

InChI_3D 1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)/rA:47cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s8;s7;s8;s2s3s9;s4s6s10;s5s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;8,-3,0;7,-4,0;2,1,0;6,1,0;1,0,0;7,-1,0;4,0,0;7,-2,0;3,0,0;7,0,0;5,0,0;7,-3,0;2,0,0;6,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-2.5,0;8,-3.5,0;8.5,-3,0;7.5,-4,0;6.5,-4,0;7,-4.5,0;1.5,1,0;2.5,1,0;2,1.5,0;5.5,1,0;6.5,1,0;6,1.5,0;1,.5,0;1,-.5,0;6.5,-1,0;7.5,-1,0;4,-.5,0;4,.5,0;7.5,-2,0;6.5,-2,0;3,.5,0;3,-.5,0;7,.5,0;7.5,0,0;5,-.5,0;5,.5,0;6.5,-3,0;2,-.5,0;6,-.5,0;

Duplicates ChEBI36756_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36756_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36756_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36756_s0.sdf

Formula	C₁₅H₃₂
MW	212.42
InChIKey	YFHFHLSMISYUAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
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	7.78
logP	5.6652
PSA	0
MR	74.219
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.50524
PM7_Total_Energy_ev	-2276.29783
PM7_Electronic_Energy_ev	-17443.18133
PM7_Dipole_Debye	0.0581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	3.959
PM7_COSMO_Area_square_ang	300.92
PM7_COSMO_Volue_cubic_ang	351.16
PM7_Electron_Affinity_ev	-3.959
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	14.698
PM7_Global_Hardness_ev	7.349
PM7_Global_Softness_ev	0.13607293509320997
PM7_Chemical_Potential_ev	-3.39
PM7_Electronigativity_ev	3.39
PM7_Back_Donation_Energy_ev	-1.83725
PM7_Electrophilicity_ev	0.7818818886923391
OPENEYE_Name	(6~{R},10~{S})-2,6,10-trimethyldodecane
SMILES	CCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	CC[C@@H](CCC[C@@H](CCCC(C)C)C)C
InChI	1/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3
InChI_3D	1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)/rA:47cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s8;s7;s8;s2s3s9;s4s6s10;s5s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;8,-3,0;7,-4,0;2,1,0;6,1,0;1,0,0;7,-1,0;4,0,0;7,-2,0;3,0,0;7,0,0;5,0,0;7,-3,0;2,0,0;6,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-2.5,0;8,-3.5,0;8.5,-3,0;7.5,-4,0;6.5,-4,0;7,-4.5,0;1.5,1,0;2.5,1,0;2,1.5,0;5.5,1,0;6.5,1,0;6,1.5,0;1,.5,0;1,-.5,0;6.5,-1,0;7.5,-1,0;4,-.5,0;4,.5,0;7.5,-2,0;6.5,-2,0;3,.5,0;3,-.5,0;7,.5,0;7.5,0,0;5,-.5,0;5,.5,0;6.5,-3,0;2,-.5,0;6,-.5,0;
Duplicates	ChEBI36756_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36756_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36756_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36756_s0.sdf