CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180009_s0 (95923)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey HEUSWAZSUJSVCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.5011

PSA 43.37

MR 60.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.50564

PM7_Total_Energy_ev -2630.22495

PM7_Electronic_Energy_ev -16877.88403

PM7_Dipole_Debye 4.443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 253.69

PM7_COSMO_Volue_cubic_ang 297.08

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 9.796

PM7_Global_Hardness_ev 4.898

PM7_Global_Softness_ev 0.2041649652919559

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -1.2245

PM7_Electrophilicity_ev 2.6990775826868108

OPENEYE_Name [(~{E},3~{R})-3,7-dimethyl-8-oxo-oct-6-enyl] acetate

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

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

InChI 1/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3

InChI_3D 1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+/t10-/m1/s1

AuxInfo 1/0/N:7,5,6,8,9,1,10,11,2,12,3,4,13,14,15/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;;s3;s4;;s1;s8;;s10;s7s9s10;d2;d4;s4s11;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;0,-1.7321,0;-.5,-.866,0;-2.5,6.0622,0;-1.5,-.866,0;-1.5,6.0622,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-.5,-2.5981,0;-3,6.9282,0;-3,5.1962,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,5.5622,0;-1.5,6.5622,0;-1,6.0622,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;

Duplicates ChEBI180009_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180009_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180009_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180009_s0.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	HEUSWAZSUJSVCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.5011
PSA	43.37
MR	60.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.50564
PM7_Total_Energy_ev	-2630.22495
PM7_Electronic_Energy_ev	-16877.88403
PM7_Dipole_Debye	4.443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	253.69
PM7_COSMO_Volue_cubic_ang	297.08
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	9.796
PM7_Global_Hardness_ev	4.898
PM7_Global_Softness_ev	0.2041649652919559
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-1.2245
PM7_Electrophilicity_ev	2.6990775826868108
OPENEYE_Name	[(~{E},3~{R})-3,7-dimethyl-8-oxo-oct-6-enyl] acetate
SMILES	C(=C(C=O)C)CCC(C)CCOC(=O)C
Canonical_SMILES	O=C/C(=C/CC[C@H](CCOC(=O)C)C)/C
InChI	1/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3
InChI_3D	1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+/t10-/m1/s1
AuxInfo	1/0/N:7,5,6,8,9,1,10,11,2,12,3,4,13,14,15/rA:35cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;;s3;s4;;s1;s8;;s10;s7s9s10;d2;d4;s4s11;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;0,-1.7321,0;-.5,-.866,0;-2.5,6.0622,0;-1.5,-.866,0;-1.5,6.0622,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-.5,-2.5981,0;-3,6.9282,0;-3,5.1962,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,5.5622,0;-1.5,6.5622,0;-1,6.0622,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;
Duplicates	ChEBI180009_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180009_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180009_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180009_s0.sdf