CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183304_s0 (98127)

Formula C₁₁H₂₄

MW 156.31

InChIKey XHNIFDXYGLPJLP-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 5

Unbranched_Chain 2

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 5.58

logP 4.1048

PSA 0

MR 54.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.44061

PM7_Total_Energy_ev -1676.47902

PM7_Electronic_Energy_ev -11266.89484

PM7_Dipole_Debye 0.07081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev 3.967

PM7_COSMO_Area_square_ang 233.02

PM7_COSMO_Volue_cubic_ang 257.52

PM7_Electron_Affinity_ev -3.967

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 14.675

PM7_Global_Hardness_ev 7.3375

PM7_Global_Softness_ev 0.1362862010221465

PM7_Chemical_Potential_ev -3.3705

PM7_Electronigativity_ev 3.3705

PM7_Back_Donation_Energy_ev -1.834375

PM7_Electrophilicity_ev 0.7741240374787053

OPENEYE_Name (4~{R},6~{R})-2,4,6-trimethyloctane

SMILES CCC(C)CC(C)CC(C)C

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

InChI 1/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3

InChI_3D 1S/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)/rA:35cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s2s3s7;s4s6s8;s5s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;/rC:;6,1,0;6,-1,0;2,-1,0;4,-1,0;1,0,0;5,0,0;3,0,0;6,0,0;2,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;5.5,1,0;6.5,1,0;6,1.5,0;6.5,-1,0;5.5,-1,0;6,-1.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;3.5,-1,0;4.5,-1,0;4,-1.5,0;1,.5,0;1,-.5,0;5,.5,0;5,-.5,0;3,-.5,0;3,.5,0;6.5,0,0;2,.5,0;4,.5,0;

Duplicates ChEBI183304_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183304_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183304_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183304_s0.sdf

Formula	C₁₁H₂₄
MW	156.31
InChIKey	XHNIFDXYGLPJLP-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	5
Unbranched_Chain	2
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	5.58
logP	4.1048
PSA	0
MR	54.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.44061
PM7_Total_Energy_ev	-1676.47902
PM7_Electronic_Energy_ev	-11266.89484
PM7_Dipole_Debye	0.07081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	3.967
PM7_COSMO_Area_square_ang	233.02
PM7_COSMO_Volue_cubic_ang	257.52
PM7_Electron_Affinity_ev	-3.967
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	14.675
PM7_Global_Hardness_ev	7.3375
PM7_Global_Softness_ev	0.1362862010221465
PM7_Chemical_Potential_ev	-3.3705
PM7_Electronigativity_ev	3.3705
PM7_Back_Donation_Energy_ev	-1.834375
PM7_Electrophilicity_ev	0.7741240374787053
OPENEYE_Name	(4~{R},6~{R})-2,4,6-trimethyloctane
SMILES	CCC(C)CC(C)CC(C)C
Canonical_SMILES	CC[C@H](C[C@@H](CC(C)C)C)C
InChI	1/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3
InChI_3D	1S/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)/rA:35cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s2s3s7;s4s6s8;s5s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;/rC:;6,1,0;6,-1,0;2,-1,0;4,-1,0;1,0,0;5,0,0;3,0,0;6,0,0;2,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;5.5,1,0;6.5,1,0;6,1.5,0;6.5,-1,0;5.5,-1,0;6,-1.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;3.5,-1,0;4.5,-1,0;4,-1.5,0;1,.5,0;1,-.5,0;5,.5,0;5,-.5,0;3,-.5,0;3,.5,0;6.5,0,0;2,.5,0;4,.5,0;
Duplicates	ChEBI183304_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183304_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183304_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183304_s0.sdf