CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189132 (103379)

Formula C₈H₈O₄

MW 168.15

InChIKey MELHVRFNTXYFMN-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 0.1

logP 0.851

PSA 56.51

MR 41.6645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.98718

PM7_Total_Energy_ev -2270.71662

PM7_Electronic_Energy_ev -10996.32974

PM7_Dipole_Debye 2.32514

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 193.82

PM7_COSMO_Volue_cubic_ang 191.36

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.734

PM7_Electronigativity_ev 5.734

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.822222273889793

OPENEYE_Name 6-acetyl-4-methoxy-pyran-2-one

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

Canonical_SMILES COc1cc(=O)oc(c1)C(=O)C

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

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

AuxInfo 1/0/N:7,8,2,1,6,3,4,5,10,9,12,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1s2;d2;s1;s4;s6;;d5;d6;s4s5;s3s8;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;1.7379,3.0001,0;.866,-1.5,0;-1.735,2.0001,0;2.5995,1.4976,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI189132

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189132.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	MELHVRFNTXYFMN-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	0.1
logP	0.851
PSA	56.51
MR	41.6645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.98718
PM7_Total_Energy_ev	-2270.71662
PM7_Electronic_Energy_ev	-10996.32974
PM7_Dipole_Debye	2.32514
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	193.82
PM7_COSMO_Volue_cubic_ang	191.36
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.734
PM7_Electronigativity_ev	5.734
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.822222273889793
OPENEYE_Name	6-acetyl-4-methoxy-pyran-2-one
SMILES	c1c(cc(oc1=O)C(=O)C)OC
Canonical_SMILES	COc1cc(=O)oc(c1)C(=O)C
InChI	1/C8H8O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-4H,1-2H3
InChI_3D	1S/C8H8O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-4H,1-2H3
AuxInfo	1/0/N:7,8,2,1,6,3,4,5,10,9,12,11/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;d1s2;d2;s1;s4;s6;;d5;d6;s4s5;s3s8;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;1.7379,3.0001,0;.866,-1.5,0;-1.735,2.0001,0;2.5995,1.4976,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI189132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189132.sdf