CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16879_s0_t0 (5974)

Formula C₉H₁₄O₅

MW 202.21

InChIKey OQOCQBJWOCRPQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.3178

PSA 69.67

MR 48.147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.95947

PM7_Total_Energy_ev -2771.25442

PM7_Electronic_Energy_ev -15794.53127

PM7_Dipole_Debye 2.69156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.351

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 235.05

PM7_COSMO_Volue_cubic_ang 251.05

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 10.351

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -5.4915

PM7_Electronigativity_ev 5.4915

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 3.1028472322255376

OPENEYE_Name diethyl (2~{S})-2-methyl-3-oxo-butanedioate

SMILES C(=O)(C(=O)OCC)C(C(=O)OCC)C

Canonical_SMILES CCOC(=O)C(=O)[C@@H](C(=O)OCC)C

InChI 1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3

InChI_3D 1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1

AuxInfo 1/0/N:5,4,6,8,7,9,1,3,2,10,12,11,14,13/rA:28cCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;;;;;s4;s5;s1s3s6;d1;d2;d3;s2s7;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;.366,1.366,0;2,-1.7321,0;2.9641,1.866,0;-1.366,.366,0;1,-1.7321,0;2.0981,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.366,2.366,0;0,-1.7321,0;1.2321,.866,0;2,-2.2321,0;2,-1.2321,0;2.5,-1.7321,0;3.2141,1.433,0;2.7141,2.299,0;3.3971,2.116,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;1,-1.2321,0;1,-2.2321,0;1.8481,1.799,0;2.3481,.933,0;-.75,1.299,0;

Duplicates ChEBI16879_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t0.sdf

Formula	C₉H₁₄O₅
MW	202.21
InChIKey	OQOCQBJWOCRPQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.3178
PSA	69.67
MR	48.147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.95947
PM7_Total_Energy_ev	-2771.25442
PM7_Electronic_Energy_ev	-15794.53127
PM7_Dipole_Debye	2.69156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.351
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	235.05
PM7_COSMO_Volue_cubic_ang	251.05
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	10.351
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-5.4915
PM7_Electronigativity_ev	5.4915
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	3.1028472322255376
OPENEYE_Name	diethyl (2~{S})-2-methyl-3-oxo-butanedioate
SMILES	C(=O)(C(=O)OCC)C(C(=O)OCC)C
Canonical_SMILES	CCOC(=O)C(=O)[C@@H](C(=O)OCC)C
InChI	1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
InChI_3D	1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1
AuxInfo	1/0/N:5,4,6,8,7,9,1,3,2,10,12,11,14,13/rA:28cCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;;;;;s4;s5;s1s3s6;d1;d2;d3;s2s7;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;.366,1.366,0;2,-1.7321,0;2.9641,1.866,0;-1.366,.366,0;1,-1.7321,0;2.0981,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.366,2.366,0;0,-1.7321,0;1.2321,.866,0;2,-2.2321,0;2,-1.2321,0;2.5,-1.7321,0;3.2141,1.433,0;2.7141,2.299,0;3.3971,2.116,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;1,-1.2321,0;1,-2.2321,0;1.8481,1.799,0;2.3481,.933,0;-.75,1.299,0;
Duplicates	ChEBI16879_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t0.sdf