CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28817 (8423)

Formula C₁₂H₂₆

MW 170.34

InChIKey SNRUBQQJIBEYMU-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 9

Unbranched_Chain 12

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 6.85

logP 4.9272

PSA 0

MR 59.798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.6199

PM7_Total_Energy_ev -1826.56545

PM7_Electronic_Energy_ev -11407.07032

PM7_Dipole_Debye 0.00135

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev 3.816

PM7_COSMO_Area_square_ang 275.99

PM7_COSMO_Volue_cubic_ang 275.17

PM7_Electron_Affinity_ev -3.816

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 14.734

PM7_Global_Hardness_ev 7.367

PM7_Global_Softness_ev 0.13574046423238767

PM7_Chemical_Potential_ev -3.551

PM7_Electronigativity_ev 3.551

PM7_Back_Donation_Energy_ev -1.84175

PM7_Electrophilicity_ev 0.8558165467625899

OPENEYE_Name dodecane

SMILES CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC

InChI 1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

InChI_3D 1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

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:38nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;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;/rC:;10,1,0;0,1,0;9,1,0;1,1,0;8,1,0;2,1,0;7,1,0;3,1,0;6,1,0;4,1,0;5,1,0;.5,0,0;0,-.5,0;-.5,0,0;10,1.5,0;10,.5,0;10.5,1,0;0,1.5,0;-.5,1,0;9,.5,0;9,1.5,0;1,1.5,0;1,.5,0;8,.5,0;8,1.5,0;2,1.5,0;2,.5,0;7,.5,0;7,1.5,0;3,1.5,0;3,.5,0;6,.5,0;6,1.5,0;4,1.5,0;4,.5,0;5,.5,0;5,1.5,0;

Duplicates ChEBI28817

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28817.sdf

Formula	C₁₂H₂₆
MW	170.34
InChIKey	SNRUBQQJIBEYMU-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	9
Unbranched_Chain	12
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	6.85
logP	4.9272
PSA	0
MR	59.798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.6199
PM7_Total_Energy_ev	-1826.56545
PM7_Electronic_Energy_ev	-11407.07032
PM7_Dipole_Debye	0.00135
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	3.816
PM7_COSMO_Area_square_ang	275.99
PM7_COSMO_Volue_cubic_ang	275.17
PM7_Electron_Affinity_ev	-3.816
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	14.734
PM7_Global_Hardness_ev	7.367
PM7_Global_Softness_ev	0.13574046423238767
PM7_Chemical_Potential_ev	-3.551
PM7_Electronigativity_ev	3.551
PM7_Back_Donation_Energy_ev	-1.84175
PM7_Electrophilicity_ev	0.8558165467625899
OPENEYE_Name	dodecane
SMILES	CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC
InChI	1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
InChI_3D	1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
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:38nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;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;/rC:;10,1,0;0,1,0;9,1,0;1,1,0;8,1,0;2,1,0;7,1,0;3,1,0;6,1,0;4,1,0;5,1,0;.5,0,0;0,-.5,0;-.5,0,0;10,1.5,0;10,.5,0;10.5,1,0;0,1.5,0;-.5,1,0;9,.5,0;9,1.5,0;1,1.5,0;1,.5,0;8,.5,0;8,1.5,0;2,1.5,0;2,.5,0;7,.5,0;7,1.5,0;3,1.5,0;3,.5,0;6,.5,0;6,1.5,0;4,1.5,0;4,.5,0;5,.5,0;5,1.5,0;
Duplicates	ChEBI28817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28817.sdf