CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184226 (98956)

Formula C₇H₁₀O₃

MW 142.15

InChIKey FXGUGSUNHREWBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.2405

PSA 46.53

MR 35.6218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.27284

PM7_Total_Energy_ev -1880.31739

PM7_Electronic_Energy_ev -8985.33431

PM7_Dipole_Debye 4.48962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 175.19

PM7_COSMO_Volue_cubic_ang 171.19

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.605

PM7_Global_Hardness_ev 4.8025

PM7_Global_Softness_ev 0.20822488287350338

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.200625

PM7_Electrophilicity_ev 2.7308445861530455

OPENEYE_Name (2~{S})-6-(hydroxymethyl)-2-methyl-2,3-dihydropyran-4-one

SMILES C1=C(OC(CC1=O)C)CO

Canonical_SMILES C[C@H]1CC(=O)C=C(O1)CO

InChI 1/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3

InChI_3D 1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3/t5-/m0/s1

AuxInfo 1/0/N:6,4,1,7,5,3,2,10,8,9/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s3;s4;s5;s2;d3;s2s5;s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-1.735,2.0001,0;0,-1,0;0,2.0104,0;-2.6025,2.4976,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;

Duplicates ChEBI184226

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184226.sdf

Formula	C₇H₁₀O₃
MW	142.15
InChIKey	FXGUGSUNHREWBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.2405
PSA	46.53
MR	35.6218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.27284
PM7_Total_Energy_ev	-1880.31739
PM7_Electronic_Energy_ev	-8985.33431
PM7_Dipole_Debye	4.48962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	175.19
PM7_COSMO_Volue_cubic_ang	171.19
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.605
PM7_Global_Hardness_ev	4.8025
PM7_Global_Softness_ev	0.20822488287350338
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.200625
PM7_Electrophilicity_ev	2.7308445861530455
OPENEYE_Name	(2~{S})-6-(hydroxymethyl)-2-methyl-2,3-dihydropyran-4-one
SMILES	C1=C(OC(CC1=O)C)CO
Canonical_SMILES	C[C@H]1CC(=O)C=C(O1)CO
InChI	1/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3
InChI_3D	1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:6,4,1,7,5,3,2,10,8,9/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s3;s4;s5;s2;d3;s2s5;s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-1.735,2.0001,0;0,-1,0;0,2.0104,0;-2.6025,2.4976,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;
Duplicates	ChEBI184226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184226.sdf