CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186881 (101365)

Formula C₁₀H₁₈

MW 138.25

InChIKey LQJJRPLOVQYMPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.29

logP 3.699

PSA 0

MR 49.236

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.92058

PM7_Total_Energy_ev -1471.48118

PM7_Electronic_Energy_ev -8503.23057

PM7_Dipole_Debye 0.84122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev 1.246

PM7_COSMO_Area_square_ang 211.85

PM7_COSMO_Volue_cubic_ang 220.51

PM7_Electron_Affinity_ev -1.246

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 10.381

PM7_Global_Hardness_ev 5.1905

PM7_Global_Softness_ev 0.1926596666987766

PM7_Chemical_Potential_ev -3.9445

PM7_Electronigativity_ev 3.9445

PM7_Back_Donation_Energy_ev -1.297625

PM7_Electrophilicity_ev 1.4988036075522588

OPENEYE_Name (5~{E})-2,6-dimethylocta-2,5-diene

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

Canonical_SMILES CC/C(=C/CC=C(C)C)/C

InChI 1/C10H18/c1-5-10(4)8-6-7-9(2)3/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h7-8H,5-6H2,1-4H3/b10-8+

AuxInfo 1/0/N:8,5,6,7,10,9,1,2,3,4/E:(2,3)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;s1s2;s4s8;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-2.5,.866,0;-3,3.4641,0;-.5,.866,0;-2.5,2.5981,0;.5,0,0;-.75,2.1651,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.067,.616,0;-2.933,1.116,0;-2.75,.433,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-2.067,2.8481,0;-2.933,2.3481,0;

Duplicates ChEBI186881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186881.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	LQJJRPLOVQYMPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.29
logP	3.699
PSA	0
MR	49.236
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.92058
PM7_Total_Energy_ev	-1471.48118
PM7_Electronic_Energy_ev	-8503.23057
PM7_Dipole_Debye	0.84122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	1.246
PM7_COSMO_Area_square_ang	211.85
PM7_COSMO_Volue_cubic_ang	220.51
PM7_Electron_Affinity_ev	-1.246
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	10.381
PM7_Global_Hardness_ev	5.1905
PM7_Global_Softness_ev	0.1926596666987766
PM7_Chemical_Potential_ev	-3.9445
PM7_Electronigativity_ev	3.9445
PM7_Back_Donation_Energy_ev	-1.297625
PM7_Electrophilicity_ev	1.4988036075522588
OPENEYE_Name	(5~{E})-2,6-dimethylocta-2,5-diene
SMILES	C(=C(C)C)CC=C(C)CC
Canonical_SMILES	CC/C(=C/CC=C(C)C)/C
InChI	1/C10H18/c1-5-10(4)8-6-7-9(2)3/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h7-8H,5-6H2,1-4H3/b10-8+
AuxInfo	1/0/N:8,5,6,7,10,9,1,2,3,4/E:(2,3)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;s1s2;s4s8;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-2.5,.866,0;-3,3.4641,0;-.5,.866,0;-2.5,2.5981,0;.5,0,0;-.75,2.1651,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.067,.616,0;-2.933,1.116,0;-2.75,.433,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-2.067,2.8481,0;-2.933,2.3481,0;
Duplicates	ChEBI186881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186881.sdf