CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183301_s0 (98124)

Formula C₁₁H₂₄

MW 156.31

InChIKey MGNGOEWESNDQAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 5.82

logP 4.2489

PSA 0

MR 54.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.03214

PM7_Total_Energy_ev -1676.5344

PM7_Electronic_Energy_ev -10898.46794

PM7_Dipole_Debye 0.05404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev 3.955

PM7_COSMO_Area_square_ang 243.21

PM7_COSMO_Volue_cubic_ang 258.52

PM7_Electron_Affinity_ev -3.955

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 14.785

PM7_Global_Hardness_ev 7.3925

PM7_Global_Softness_ev 0.13527223537368954

PM7_Chemical_Potential_ev -3.4375

PM7_Electronigativity_ev 3.4375

PM7_Back_Donation_Energy_ev -1.848125

PM7_Electrophilicity_ev 0.7992158437605681

OPENEYE_Name (6~{R})-2,6-dimethylnonane

SMILES CCCC(C)CCCC(C)C

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

InChI 1/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)/rA:35cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s5;s6;s6;s2s3s8;s4s7s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;2,6,0;3,5,0;1,3,0;0,1,0;0,5,0;0,2,0;1,5,0;0,4,0;2,5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,6,0;2.5,6,0;2,6.5,0;3,4.5,0;3,5.5,0;3.5,5,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;-.5,2,0;.5,2,0;1,5.5,0;1,4.5,0;.5,4,0;-.5,4,0;2,4.5,0;-.5,3,0;

Duplicates ChEBI183301_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183301_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183301_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183301_s0.sdf

Formula	C₁₁H₂₄
MW	156.31
InChIKey	MGNGOEWESNDQAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	5.82
logP	4.2489
PSA	0
MR	54.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.03214
PM7_Total_Energy_ev	-1676.5344
PM7_Electronic_Energy_ev	-10898.46794
PM7_Dipole_Debye	0.05404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	3.955
PM7_COSMO_Area_square_ang	243.21
PM7_COSMO_Volue_cubic_ang	258.52
PM7_Electron_Affinity_ev	-3.955
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	14.785
PM7_Global_Hardness_ev	7.3925
PM7_Global_Softness_ev	0.13527223537368954
PM7_Chemical_Potential_ev	-3.4375
PM7_Electronigativity_ev	3.4375
PM7_Back_Donation_Energy_ev	-1.848125
PM7_Electrophilicity_ev	0.7992158437605681
OPENEYE_Name	(6~{R})-2,6-dimethylnonane
SMILES	CCCC(C)CCCC(C)C
Canonical_SMILES	CCC[C@H](CCCC(C)C)C
InChI	1/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)/rA:35cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s5;s6;s6;s2s3s8;s4s7s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;2,6,0;3,5,0;1,3,0;0,1,0;0,5,0;0,2,0;1,5,0;0,4,0;2,5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,6,0;2.5,6,0;2,6.5,0;3,4.5,0;3,5.5,0;3.5,5,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;-.5,2,0;.5,2,0;1,5.5,0;1,4.5,0;.5,4,0;-.5,4,0;2,4.5,0;-.5,3,0;
Duplicates	ChEBI183301_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183301_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183301_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183301_s0.sdf