CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189361 (103605)

Formula C₈H₈O₄

MW 168.15

InChIKey XDVHNDSJLILZDR-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.3347

PSA 67.51

MR 41.3003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.26641

PM7_Total_Energy_ev -2270.81422

PM7_Electronic_Energy_ev -10983.06372

PM7_Dipole_Debye 2.17513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 192.51

PM7_COSMO_Volue_cubic_ang 190.97

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.811

PM7_Electronigativity_ev 5.811

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.922830041821561

OPENEYE_Name 6-acetyl-3-(hydroxymethyl)pyran-2-one

SMILES c1cc(oc(=O)c1CO)C(=O)C

Canonical_SMILES OCc1ccc(oc1=O)C(=O)C

InChI 1/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3

InChI_3D 1S/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3

AuxInfo 1/0/N:7,1,2,8,6,3,4,5,12,10,9,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s3;d5;d6;s4s5;s8;s1;s2;s7;s7;s7;s8;s8;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3856,2.3732,0;-2.3886,3.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-3.2502,1.8707,0;0,2.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI189361

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189361.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	XDVHNDSJLILZDR-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.3347
PSA	67.51
MR	41.3003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.26641
PM7_Total_Energy_ev	-2270.81422
PM7_Electronic_Energy_ev	-10983.06372
PM7_Dipole_Debye	2.17513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	192.51
PM7_COSMO_Volue_cubic_ang	190.97
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.811
PM7_Electronigativity_ev	5.811
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.922830041821561
OPENEYE_Name	6-acetyl-3-(hydroxymethyl)pyran-2-one
SMILES	c1cc(oc(=O)c1CO)C(=O)C
Canonical_SMILES	OCc1ccc(oc1=O)C(=O)C
InChI	1/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3
InChI_3D	1S/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3
AuxInfo	1/0/N:7,1,2,8,6,3,4,5,12,10,9,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s3;d5;d6;s4s5;s8;s1;s2;s7;s7;s7;s8;s8;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3856,2.3732,0;-2.3886,3.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-3.2502,1.8707,0;0,2.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI189361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189361.sdf