CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183504 (98321)

Formula C₈H₈O₄

MW 168.15

InChIKey FDBZURJIEXDCCQ-KZFATGLANA-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 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.9548

PSA 67.51

MR 41.8693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.45131

PM7_Total_Energy_ev -2271.29423

PM7_Electronic_Energy_ev -11095.74609

PM7_Dipole_Debye 4.84451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 189.92

PM7_COSMO_Volue_cubic_ang 188.35

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.524

PM7_Electronigativity_ev 5.524

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 3.5589661768136227

OPENEYE_Name 5,6-dimethyl-4-oxo-pyran-2-carboxylic acid

SMILES c1c(oc(c(c1=O)C)C)C(=O)O

Canonical_SMILES OC(=O)c1cc(=O)c(c(o1)C)C

InChI 1/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11)

AuxInfo 1/1/N:7,8,1,2,4,5,3,6,9,10,12,11/E:(10,11)/F:7,8,1,2,4,5,3,6,9,12,10,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1s2;s3;s2;s4;d5;d6;s3s4;s6;s1;s7;s7;s7;s8;s8;s8;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;-1.7379,3.0001,0;0,2.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3.0333,1.7463,0;

Duplicates ChEBI183504

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183504.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	FDBZURJIEXDCCQ-KZFATGLANA-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	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.9548
PSA	67.51
MR	41.8693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.45131
PM7_Total_Energy_ev	-2271.29423
PM7_Electronic_Energy_ev	-11095.74609
PM7_Dipole_Debye	4.84451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	189.92
PM7_COSMO_Volue_cubic_ang	188.35
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.524
PM7_Electronigativity_ev	5.524
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	3.5589661768136227
OPENEYE_Name	5,6-dimethyl-4-oxo-pyran-2-carboxylic acid
SMILES	c1c(oc(c(c1=O)C)C)C(=O)O
Canonical_SMILES	OC(=O)c1cc(=O)c(c(o1)C)C
InChI	1/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11)
AuxInfo	1/1/N:7,8,1,2,4,5,3,6,9,10,12,11/E:(10,11)/F:7,8,1,2,4,5,3,6,9,12,10,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1s2;s3;s2;s4;d5;d6;s3s4;s6;s1;s7;s7;s7;s8;s8;s8;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;-1.7379,3.0001,0;0,2.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3.0333,1.7463,0;
Duplicates	ChEBI183504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183504.sdf