CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5331 (2252)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey HIGQPQRQIQDZMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.2422

PSA 26.3

MR 60.135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.99816

PM7_Total_Energy_ev -2334.92474

PM7_Electronic_Energy_ev -14495.80569

PM7_Dipole_Debye 2.59276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 256.49

PM7_COSMO_Volue_cubic_ang 286.55

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 10.052

PM7_Global_Hardness_ev 5.026

PM7_Global_Softness_ev 0.19896538002387584

PM7_Chemical_Potential_ev -4.214

PM7_Electronigativity_ev 4.214

PM7_Back_Donation_Energy_ev -1.2565

PM7_Electrophilicity_ev 1.7665933147632311

OPENEYE_Name [(2~{E})-3,7-dimethylocta-2,6-dienyl] acetate

SMILES C(=C(C)C)CCC(=CCOC(=O)C)C

Canonical_SMILES C/C(=CCOC(=O)C)/CCC=C(C)C

InChI 1/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3

InChI_3D 1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

AuxInfo 1/0/N:6,7,8,9,10,1,12,2,11,3,4,5,13,14/E:(1,2)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s3;s3;s4;s5;s1;s2;s4s10;d5;s5s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,1.7321,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI5331;ChEBI88568;ChEBI141210

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5331.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	HIGQPQRQIQDZMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.2422
PSA	26.3
MR	60.135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.99816
PM7_Total_Energy_ev	-2334.92474
PM7_Electronic_Energy_ev	-14495.80569
PM7_Dipole_Debye	2.59276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	256.49
PM7_COSMO_Volue_cubic_ang	286.55
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	10.052
PM7_Global_Hardness_ev	5.026
PM7_Global_Softness_ev	0.19896538002387584
PM7_Chemical_Potential_ev	-4.214
PM7_Electronigativity_ev	4.214
PM7_Back_Donation_Energy_ev	-1.2565
PM7_Electrophilicity_ev	1.7665933147632311
OPENEYE_Name	[(2~{E})-3,7-dimethylocta-2,6-dienyl] acetate
SMILES	C(=C(C)C)CCC(=CCOC(=O)C)C
Canonical_SMILES	C/C(=CCOC(=O)C)/CCC=C(C)C
InChI	1/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
InChI_3D	1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
AuxInfo	1/0/N:6,7,8,9,10,1,12,2,11,3,4,5,13,14/E:(1,2)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s3;s3;s4;s5;s1;s2;s4s10;d5;s5s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,1.7321,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI5331;ChEBI88568;ChEBI141210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5331.sdf