CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187000_s0 (101461)

Formula C₁₁H₂₂

MW 154.29

InChIKey BPHPRVXZLWQTOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 4.86

logP 3.8808

PSA 0

MR 54.517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.46095

PM7_Total_Energy_ev -1648.88841

PM7_Electronic_Energy_ev -10504.41112

PM7_Dipole_Debye 0.04696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 1.274

PM7_COSMO_Area_square_ang 233

PM7_COSMO_Volue_cubic_ang 252.71

PM7_Electron_Affinity_ev -1.274

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 10.814

PM7_Global_Hardness_ev 5.407

PM7_Global_Softness_ev 0.184945441094877

PM7_Chemical_Potential_ev -4.133

PM7_Electronigativity_ev 4.133

PM7_Back_Donation_Energy_ev -1.35175

PM7_Electrophilicity_ev 1.5795902533752544

OPENEYE_Name (~{E},3~{S},6~{R})-2,3,6-trimethyloct-4-ene

SMILES C(=CC(C)C(C)C)C(C)CC

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

InChI 1/C11H22/c1-6-10(4)7-8-11(5)9(2)3/h7-11H,6H2,1-5H3

InChI_3D 1S/C11H22/c1-6-10(4)7-8-11(5)9(2)3/h7-11H,6H2,1-5H3/b8-7+/t10-,11-/m1/s1

AuxInfo 1/0/N:3,6,7,4,5,8,1,2,11,9,10/E:(2,3)/rA:33cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s3;s1s4s8;s2s5;s6s7s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2.2321,-.134,0;.366,1.366,0;.866,-1.2321,0;-.366,-3.0981,0;-1.7321,-2.7321,0;-1.366,.366,0;-.5,.866,0;0,-1.7321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;.116,1.799,0;.799,1.616,0;.616,.933,0;.616,-.799,0;1.116,-1.6651,0;1.299,-.9821,0;-.799,-3.3481,0;.067,-2.8481,0;-.116,-3.5311,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-1.616,.799,0;-1.116,-.067,0;-.75,1.299,0;.25,-2.1651,0;-1.116,-1.799,0;

Duplicates ChEBI187000_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187000_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187000_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187000_s0.sdf

Formula	C₁₁H₂₂
MW	154.29
InChIKey	BPHPRVXZLWQTOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	4.86
logP	3.8808
PSA	0
MR	54.517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.46095
PM7_Total_Energy_ev	-1648.88841
PM7_Electronic_Energy_ev	-10504.41112
PM7_Dipole_Debye	0.04696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	1.274
PM7_COSMO_Area_square_ang	233
PM7_COSMO_Volue_cubic_ang	252.71
PM7_Electron_Affinity_ev	-1.274
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	10.814
PM7_Global_Hardness_ev	5.407
PM7_Global_Softness_ev	0.184945441094877
PM7_Chemical_Potential_ev	-4.133
PM7_Electronigativity_ev	4.133
PM7_Back_Donation_Energy_ev	-1.35175
PM7_Electrophilicity_ev	1.5795902533752544
OPENEYE_Name	(~{E},3~{S},6~{R})-2,3,6-trimethyloct-4-ene
SMILES	C(=CC(C)C(C)C)C(C)CC
Canonical_SMILES	CC[C@H](/C=C/[C@H](C(C)C)C)C
InChI	1/C11H22/c1-6-10(4)7-8-11(5)9(2)3/h7-11H,6H2,1-5H3
InChI_3D	1S/C11H22/c1-6-10(4)7-8-11(5)9(2)3/h7-11H,6H2,1-5H3/b8-7+/t10-,11-/m1/s1
AuxInfo	1/0/N:3,6,7,4,5,8,1,2,11,9,10/E:(2,3)/rA:33cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s3;s1s4s8;s2s5;s6s7s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2.2321,-.134,0;.366,1.366,0;.866,-1.2321,0;-.366,-3.0981,0;-1.7321,-2.7321,0;-1.366,.366,0;-.5,.866,0;0,-1.7321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;.116,1.799,0;.799,1.616,0;.616,.933,0;.616,-.799,0;1.116,-1.6651,0;1.299,-.9821,0;-.799,-3.3481,0;.067,-2.8481,0;-.116,-3.5311,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-1.616,.799,0;-1.116,-.067,0;-.75,1.299,0;.25,-2.1651,0;-1.116,-1.799,0;
Duplicates	ChEBI187000_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187000_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187000_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187000_s0.sdf