CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16458 (5658)

Formula C₆H₆O₃

MW 126.11

InChIKey NSYSSMYQPLSPOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.6538

PSA 50.44

MR 31.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.68631

PM7_Total_Energy_ev -1703.47084

PM7_Electronic_Energy_ev -7150.90216

PM7_Dipole_Debye 4.14472

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 151.78

PM7_COSMO_Volue_cubic_ang 142.86

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 3.024660073120157

OPENEYE_Name 4-hydroxy-6-methyl-pyran-2-one

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

Canonical_SMILES Oc1cc(C)oc(=O)c1

InChI 1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

InChI_3D 1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

AuxInfo 1/0/N:6,2,1,4,3,5,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:;d1s2;d2;s1;s4;d5;s4s5;s3;s1;s2;s6;s6;s6;s9;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.433,-1.25,0;

Duplicates ChEBI16458

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16458.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	NSYSSMYQPLSPOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.6538
PSA	50.44
MR	31.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.68631
PM7_Total_Energy_ev	-1703.47084
PM7_Electronic_Energy_ev	-7150.90216
PM7_Dipole_Debye	4.14472
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	151.78
PM7_COSMO_Volue_cubic_ang	142.86
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	3.024660073120157
OPENEYE_Name	4-hydroxy-6-methyl-pyran-2-one
SMILES	c1c(cc(oc1=O)C)O
Canonical_SMILES	Oc1cc(C)oc(=O)c1
InChI	1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
InChI_3D	1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
AuxInfo	1/0/N:6,2,1,4,3,5,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:;d1s2;d2;s1;s4;d5;s4s5;s3;s1;s2;s6;s6;s6;s9;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.433,-1.25,0;
Duplicates	ChEBI16458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16458.sdf