CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183292_s0 (98115)

Formula C₁₂H₂₆

MW 170.34

InChIKey VDAVEASVPZDNQB-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 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 6.37

logP 4.639

PSA 0

MR 59.798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.93339

PM7_Total_Energy_ev -1826.44903

PM7_Electronic_Energy_ev -12205.97498

PM7_Dipole_Debye 0.10144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev 3.897

PM7_COSMO_Area_square_ang 260.26

PM7_COSMO_Volue_cubic_ang 276.35

PM7_Electron_Affinity_ev -3.897

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 14.683

PM7_Global_Hardness_ev 7.3415

PM7_Global_Softness_ev 0.1362119457876456

PM7_Chemical_Potential_ev -3.4445

PM7_Electronigativity_ev 3.4445

PM7_Back_Donation_Energy_ev -1.835375

PM7_Electrophilicity_ev 0.8080487809030852

OPENEYE_Name (3~{R},7~{R})-3,7-dimethyldecane

SMILES CCCC(C)CCCC(C)CC

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

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

InChI_3D 1S/C12H26/c1-5-8-12(4)10-7-9-11(3)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/rA:38cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;s5;s7;s7;s3s6s9;s4s8s10;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:;5,4,0;6,2,0;3,1,0;1,0,0;5,3,0;5,0,0;2,0,0;5,1,0;4,0,0;5,2,0;3,0,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,4,0;5.5,4,0;5,4.5,0;6,2.5,0;6,1.5,0;6.5,2,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;5.5,3,0;4.5,3,0;5,-.5,0;5.5,0,0;2,-.5,0;2,.5,0;4.5,1,0;5.5,1,0;4,-.5,0;4,.5,0;4.5,2,0;3,-.5,0;

Duplicates ChEBI183292_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183292_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183292_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183292_s0.sdf

Formula	C₁₂H₂₆
MW	170.34
InChIKey	VDAVEASVPZDNQB-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	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	6.37
logP	4.639
PSA	0
MR	59.798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.93339
PM7_Total_Energy_ev	-1826.44903
PM7_Electronic_Energy_ev	-12205.97498
PM7_Dipole_Debye	0.10144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	3.897
PM7_COSMO_Area_square_ang	260.26
PM7_COSMO_Volue_cubic_ang	276.35
PM7_Electron_Affinity_ev	-3.897
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	14.683
PM7_Global_Hardness_ev	7.3415
PM7_Global_Softness_ev	0.1362119457876456
PM7_Chemical_Potential_ev	-3.4445
PM7_Electronigativity_ev	3.4445
PM7_Back_Donation_Energy_ev	-1.835375
PM7_Electrophilicity_ev	0.8080487809030852
OPENEYE_Name	(3~{R},7~{R})-3,7-dimethyldecane
SMILES	CCCC(C)CCCC(C)CC
Canonical_SMILES	CCC[C@H](CCC[C@@H](CC)C)C
InChI	1/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3
InChI_3D	1S/C12H26/c1-5-8-12(4)10-7-9-11(3)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/rA:38cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;s5;s7;s7;s3s6s9;s4s8s10;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:;5,4,0;6,2,0;3,1,0;1,0,0;5,3,0;5,0,0;2,0,0;5,1,0;4,0,0;5,2,0;3,0,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,4,0;5.5,4,0;5,4.5,0;6,2.5,0;6,1.5,0;6.5,2,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;5.5,3,0;4.5,3,0;5,-.5,0;5.5,0,0;2,-.5,0;2,.5,0;4.5,1,0;5.5,1,0;4,-.5,0;4,.5,0;4.5,2,0;3,-.5,0;
Duplicates	ChEBI183292_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183292_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183292_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183292_s0.sdf