CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16079_s0_t0 (5382)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey OKNHVWOSKITDKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

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 1.91

logP 1.9549

PSA 43.37

MR 56.928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.49044

PM7_Total_Energy_ev -2548.97389

PM7_Electronic_Energy_ev -14790.72044

PM7_Dipole_Debye 4.11347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 250.1

PM7_COSMO_Volue_cubic_ang 262.11

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.69

PM7_Global_Hardness_ev 4.845

PM7_Global_Softness_ev 0.20639834881320948

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.21125

PM7_Electrophilicity_ev 2.7031913312693496

OPENEYE_Name benzyl (2~{R})-2-methyl-3-oxo-butanoate

SMILES c1ccc(cc1)COC(=O)C(C(=O)C)C

Canonical_SMILES C[C@@H](C(=O)OCc1ccccc1)C(=O)C

InChI 1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3

InChI_3D 1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:10,9,1,2,3,4,5,11,12,7,6,8,13,14,15/E:(4,5)(6,7)/rA:29cCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s6;s7s8s10;d7;d8;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.134,5.5104,0;-.866,4.5104,0;.634,6.3764,0;-1.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;.634,4.6444,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.201,6.6264,0;1.067,6.1264,0;.884,6.8094,0;-1.866,5.0104,0;-1.866,6.0104,0;-2.366,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-.866,6.0104,0;

Duplicates ChEBI16079_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t0.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	OKNHVWOSKITDKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
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	1.91
logP	1.9549
PSA	43.37
MR	56.928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.49044
PM7_Total_Energy_ev	-2548.97389
PM7_Electronic_Energy_ev	-14790.72044
PM7_Dipole_Debye	4.11347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	250.1
PM7_COSMO_Volue_cubic_ang	262.11
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.69
PM7_Global_Hardness_ev	4.845
PM7_Global_Softness_ev	0.20639834881320948
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.21125
PM7_Electrophilicity_ev	2.7031913312693496
OPENEYE_Name	benzyl (2~{R})-2-methyl-3-oxo-butanoate
SMILES	c1ccc(cc1)COC(=O)C(C(=O)C)C
Canonical_SMILES	C[C@@H](C(=O)OCc1ccccc1)C(=O)C
InChI	1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChI_3D	1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:10,9,1,2,3,4,5,11,12,7,6,8,13,14,15/E:(4,5)(6,7)/rA:29cCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s6;s7s8s10;d7;d8;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.134,5.5104,0;-.866,4.5104,0;.634,6.3764,0;-1.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;.634,4.6444,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.201,6.6264,0;1.067,6.1264,0;.884,6.8094,0;-1.866,5.0104,0;-1.866,6.0104,0;-2.366,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-.866,6.0104,0;
Duplicates	ChEBI16079_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t0.sdf