CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6469 (2849)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey UWKAYLJWKGQEPM-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 1

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 2.89

logP 3.2406

PSA 26.3

MR 60.173

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.93861

PM7_Total_Energy_ev -2334.7591

PM7_Electronic_Energy_ev -14696.45373

PM7_Dipole_Debye 2.47469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 261.9

PM7_COSMO_Volue_cubic_ang 283.68

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 10.154

PM7_Global_Hardness_ev 5.077

PM7_Global_Softness_ev 0.19696671262556628

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -1.26925

PM7_Electrophilicity_ev 1.7939554855229467

OPENEYE_Name [(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate

SMILES C=CC(C)(CCC=C(C)C)OC(=O)C

Canonical_SMILES C=C[C@](OC(=O)C)(CCC=C(C)C)C

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

InChI_3D 1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1

AuxInfo 1/0/N:1,6,7,8,9,2,10,3,11,4,5,12,13,14/E:(2,3)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s4;s4;s5;;s3;s10;s2s9s11;d5;s5s12;s1;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;1.5,2.5981,0;4.9641,-2.134,0;3.2321,-2.134,0;2,3.4641,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;1.5,.866,0;.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;

Duplicates ChEBI6469;ChEBI78333_s0;ChEBI78334;ChEBI78335

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6469.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	UWKAYLJWKGQEPM-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	1
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	2.89
logP	3.2406
PSA	26.3
MR	60.173
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.93861
PM7_Total_Energy_ev	-2334.7591
PM7_Electronic_Energy_ev	-14696.45373
PM7_Dipole_Debye	2.47469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	261.9
PM7_COSMO_Volue_cubic_ang	283.68
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	10.154
PM7_Global_Hardness_ev	5.077
PM7_Global_Softness_ev	0.19696671262556628
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-1.26925
PM7_Electrophilicity_ev	1.7939554855229467
OPENEYE_Name	[(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate
SMILES	C=CC(C)(CCC=C(C)C)OC(=O)C
Canonical_SMILES	C=C[C@](OC(=O)C)(CCC=C(C)C)C
InChI	1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChI_3D	1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
AuxInfo	1/0/N:1,6,7,8,9,2,10,3,11,4,5,12,13,14/E:(2,3)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s4;s4;s5;;s3;s10;s2s9s11;d5;s5s12;s1;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;1.5,2.5981,0;4.9641,-2.134,0;3.2321,-2.134,0;2,3.4641,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;1.5,.866,0;.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;
Duplicates	ChEBI6469;ChEBI78333_s0;ChEBI78334;ChEBI78335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6469.sdf