CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183293_s0 (98116)

Formula C₁₂H₂₆

MW 170.34

InChIKey NCJIZIYQFWXMFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 4

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 6.37

logP 4.639

PSA 0

MR 59.798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.71213

PM7_Total_Energy_ev -1826.42977

PM7_Electronic_Energy_ev -12336.65188

PM7_Dipole_Debye 0.0383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.709

PM7_LUMO_Energy_ev 3.88

PM7_COSMO_Area_square_ang 260.23

PM7_COSMO_Volue_cubic_ang 275.09

PM7_Electron_Affinity_ev -3.88

PM7_Ionization_Energy_ev 10.709

PM7_Energy_Gap_ev 14.589

PM7_Global_Hardness_ev 7.2945

PM7_Global_Softness_ev 0.1370895880457879

PM7_Chemical_Potential_ev -3.4145

PM7_Electronigativity_ev 3.4145

PM7_Back_Donation_Energy_ev -1.823625

PM7_Electrophilicity_ev 0.7991507471382548

OPENEYE_Name (5~{R},6~{R})-5,6-dimethyldecane

SMILES CCCCC(C)C(C)CCCC

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

InChI 1/C12H26/c1-5-7-9-11(3)12(4)10-8-6-2/h11-12H,5-10H2,1-4H3

InChI_3D 1S/C12H26/c1-5-7-9-11(3)12(4)10-8-6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:38cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s3s9;s4s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;8,-1,0;4,1,0;5,-1,0;1,0,0;8,0,0;2,0,0;7,0,0;3,0,0;6,0,0;4,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;7.5,-1,0;8.5,-1,0;8,-1.5,0;3.5,1,0;4.5,1,0;4,1.5,0;4.5,-1,0;5.5,-1,0;5,-1.5,0;1,.5,0;1,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;7,.5,0;7,-.5,0;3,-.5,0;3,.5,0;6,.5,0;6,-.5,0;4,-.5,0;5,.5,0;

Duplicates ChEBI183293_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183293_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183293_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183293_s0.sdf

Formula	C₁₂H₂₆
MW	170.34
InChIKey	NCJIZIYQFWXMFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	4
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	6.37
logP	4.639
PSA	0
MR	59.798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.71213
PM7_Total_Energy_ev	-1826.42977
PM7_Electronic_Energy_ev	-12336.65188
PM7_Dipole_Debye	0.0383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.709
PM7_LUMO_Energy_ev	3.88
PM7_COSMO_Area_square_ang	260.23
PM7_COSMO_Volue_cubic_ang	275.09
PM7_Electron_Affinity_ev	-3.88
PM7_Ionization_Energy_ev	10.709
PM7_Energy_Gap_ev	14.589
PM7_Global_Hardness_ev	7.2945
PM7_Global_Softness_ev	0.1370895880457879
PM7_Chemical_Potential_ev	-3.4145
PM7_Electronigativity_ev	3.4145
PM7_Back_Donation_Energy_ev	-1.823625
PM7_Electrophilicity_ev	0.7991507471382548
OPENEYE_Name	(5~{R},6~{R})-5,6-dimethyldecane
SMILES	CCCCC(C)C(C)CCCC
Canonical_SMILES	CCCC[C@H]([C@@H](CCCC)C)C
InChI	1/C12H26/c1-5-7-9-11(3)12(4)10-8-6-2/h11-12H,5-10H2,1-4H3
InChI_3D	1S/C12H26/c1-5-7-9-11(3)12(4)10-8-6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:38cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s3s9;s4s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;8,-1,0;4,1,0;5,-1,0;1,0,0;8,0,0;2,0,0;7,0,0;3,0,0;6,0,0;4,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;7.5,-1,0;8.5,-1,0;8,-1.5,0;3.5,1,0;4.5,1,0;4,1.5,0;4.5,-1,0;5.5,-1,0;5,-1.5,0;1,.5,0;1,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;7,.5,0;7,-.5,0;3,-.5,0;3,.5,0;6,.5,0;6,-.5,0;4,-.5,0;5,.5,0;
Duplicates	ChEBI183293_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183293_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183293_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183293_s0.sdf