CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181535 (97057)

Formula C₈H₁₀O₃

MW 154.17

InChIKey ZCLDVNJXGNOJKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

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 0.39

logP 1.2706

PSA 50.44

MR 41.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.82131

PM7_Total_Energy_ev -2003.58983

PM7_Electronic_Energy_ev -10074.31159

PM7_Dipole_Debye 4.04637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 182.33

PM7_COSMO_Volue_cubic_ang 182.31

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.6821886728464843

OPENEYE_Name 4-hydroxy-3,5,6-trimethyl-pyran-2-one

SMILES c1(c(c(c(oc1=O)C)C)O)C

Canonical_SMILES Cc1oc(=O)c(c(c1C)O)C

InChI 1/C8H10O3/c1-4-6(3)11-8(10)5(2)7(4)9/h9H,1-3H3

InChI_3D 1S/C8H10O3/c1-4-6(3)11-8(10)5(2)7(4)9/h9H,1-3H3

AuxInfo 1/0/N:7,6,8,2,1,4,3,5,11,9,10/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:;d1s2;d2;s1;s1;s2;s4;d5;s4s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.433,-1.25,0;

Duplicates ChEBI181535

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181535.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	ZCLDVNJXGNOJKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
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	0.39
logP	1.2706
PSA	50.44
MR	41.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.82131
PM7_Total_Energy_ev	-2003.58983
PM7_Electronic_Energy_ev	-10074.31159
PM7_Dipole_Debye	4.04637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	182.33
PM7_COSMO_Volue_cubic_ang	182.31
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.6821886728464843
OPENEYE_Name	4-hydroxy-3,5,6-trimethyl-pyran-2-one
SMILES	c1(c(c(c(oc1=O)C)C)O)C
Canonical_SMILES	Cc1oc(=O)c(c(c1C)O)C
InChI	1/C8H10O3/c1-4-6(3)11-8(10)5(2)7(4)9/h9H,1-3H3
InChI_3D	1S/C8H10O3/c1-4-6(3)11-8(10)5(2)7(4)9/h9H,1-3H3
AuxInfo	1/0/N:7,6,8,2,1,4,3,5,11,9,10/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:;d1s2;d2;s1;s1;s2;s4;d5;s4s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.433,-1.25,0;
Duplicates	ChEBI181535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181535.sdf