CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29743_t0 (8791)

Formula C₁₂H₂₁O₃

MW 213.3

InChIKey DZHSPYMHDVROSM-YLZDNSDMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.1709

PSA 54.37

MR 61.7698

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.03635

PM7_Total_Energy_ev -2646.74814

PM7_Electronic_Energy_ev -15397.00858

PM7_Dipole_Debye 22.25921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.939

PM7_LUMO_Energy_ev 4.41

PM7_COSMO_Area_square_ang 287.45

PM7_COSMO_Volue_cubic_ang 293.38

PM7_Electron_Affinity_ev -4.41

PM7_Ionization_Energy_ev 4.939

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -0.2645

PM7_Electronigativity_ev 0.2645

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 0.0074831800192533965

OPENEYE_Name 3-oxododecanoate

SMILES C(=O)(CC(=O)[O-])CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)CC(=O)O

InChI 1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1/fC12H21O3/q-1

InChI_3D 1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)

AuxInfo 1/1/N:3,6,8,10,12,11,9,7,5,4,1,2,14,13,15/E:(14,15)/F:m/E:m/rA:36nCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10s11;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1,-1.7321,0;-4.5,7.7942,0;-.5,-.866,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;

Duplicates ChEBI29743_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29743_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29743_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29743_t0.sdf

Formula	C₁₂H₂₁O₃
MW	213.3
InChIKey	DZHSPYMHDVROSM-YLZDNSDMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.1709
PSA	54.37
MR	61.7698
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.03635
PM7_Total_Energy_ev	-2646.74814
PM7_Electronic_Energy_ev	-15397.00858
PM7_Dipole_Debye	22.25921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.939
PM7_LUMO_Energy_ev	4.41
PM7_COSMO_Area_square_ang	287.45
PM7_COSMO_Volue_cubic_ang	293.38
PM7_Electron_Affinity_ev	-4.41
PM7_Ionization_Energy_ev	4.939
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-0.2645
PM7_Electronigativity_ev	0.2645
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	0.0074831800192533965
OPENEYE_Name	3-oxododecanoate
SMILES	C(=O)(CC(=O)[O-])CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)CC(=O)O
InChI	1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1/fC12H21O3/q-1
InChI_3D	1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)
AuxInfo	1/1/N:3,6,8,10,12,11,9,7,5,4,1,2,14,13,15/E:(14,15)/F:m/E:m/rA:36nCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10s11;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1,-1.7321,0;-4.5,7.7942,0;-.5,-.866,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;
Duplicates	ChEBI29743_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29743_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29743_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29743_t0.sdf