CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183333 (98147)

Formula C₈H₈O₄

MW 168.15

InChIKey SPRJFRZJUCOGBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.7348

PSA 56.51

MR 41.2235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.39794

PM7_Total_Energy_ev -2270.95644

PM7_Electronic_Energy_ev -11015.642

PM7_Dipole_Debye 3.43698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 194.58

PM7_COSMO_Volue_cubic_ang 190.35

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.745

PM7_Electronigativity_ev 5.745

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 3.7806443298969072

OPENEYE_Name methyl 4-methyl-6-oxo-pyran-2-carboxylate

SMILES c1c(cc(oc1=O)C(=O)OC)C

Canonical_SMILES COC(=O)c1cc(C)cc(=O)o1

InChI 1/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3

InChI_3D 1S/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3

AuxInfo 1/0/N:7,8,2,1,3,4,5,6,9,10,12,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1s2;d2;s1;s4;s3;;d5;d6;s4s5;s6s8;s1;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;0,-1,0;2.6054,3.4976,0;-1.735,2.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.8542,3.0638,0;2.3567,3.9313,0;3.0392,3.7463,0;

Duplicates ChEBI183333

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183333.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183333.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183333.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	SPRJFRZJUCOGBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.7348
PSA	56.51
MR	41.2235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.39794
PM7_Total_Energy_ev	-2270.95644
PM7_Electronic_Energy_ev	-11015.642
PM7_Dipole_Debye	3.43698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	194.58
PM7_COSMO_Volue_cubic_ang	190.35
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.745
PM7_Electronigativity_ev	5.745
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	3.7806443298969072
OPENEYE_Name	methyl 4-methyl-6-oxo-pyran-2-carboxylate
SMILES	c1c(cc(oc1=O)C(=O)OC)C
Canonical_SMILES	COC(=O)c1cc(C)cc(=O)o1
InChI	1/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3
InChI_3D	1S/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3
AuxInfo	1/0/N:7,8,2,1,3,4,5,6,9,10,12,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1s2;d2;s1;s4;s3;;d5;d6;s4s5;s6s8;s1;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;0,-1,0;2.6054,3.4976,0;-1.735,2.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.8542,3.0638,0;2.3567,3.9313,0;3.0392,3.7463,0;
Duplicates	ChEBI183333
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183333.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183333.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183333.sdf