CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180303 (96177)

Formula C₈H₁₄O₂

MW 142.2

InChIKey VKOQCQOCLWZTTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.594

PSA 26.3

MR 39.741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.42754

PM7_Total_Energy_ev -1763.03214

PM7_Electronic_Energy_ev -9504.46011

PM7_Dipole_Debye 5.06836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.184

PM7_LUMO_Energy_ev 1.029

PM7_COSMO_Area_square_ang 183.45

PM7_COSMO_Volue_cubic_ang 189.32

PM7_Electron_Affinity_ev -1.029

PM7_Ionization_Energy_ev 10.184

PM7_Energy_Gap_ev 11.213

PM7_Global_Hardness_ev 5.6065

PM7_Global_Softness_ev 0.17836439846606617

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.401625

PM7_Electrophilicity_ev 1.868679769018104

OPENEYE_Name (3~{S},5~{R},6~{S})-3,5,6-trimethyltetrahydropyran-2-one

SMILES C1(=O)C(CC(C(O1)C)C)C

Canonical_SMILES C[C@@H]1OC(=O)[C@H](C[C@H]1C)C

InChI 1/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3

InChI_3D 1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1

AuxInfo 1/0/N:7,6,8,2,4,3,5,1,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s4;s5;d1;s1s5;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.735,2.0001,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;

Duplicates ChEBI180303

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180303.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180303.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180303.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	VKOQCQOCLWZTTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.594
PSA	26.3
MR	39.741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.42754
PM7_Total_Energy_ev	-1763.03214
PM7_Electronic_Energy_ev	-9504.46011
PM7_Dipole_Debye	5.06836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.184
PM7_LUMO_Energy_ev	1.029
PM7_COSMO_Area_square_ang	183.45
PM7_COSMO_Volue_cubic_ang	189.32
PM7_Electron_Affinity_ev	-1.029
PM7_Ionization_Energy_ev	10.184
PM7_Energy_Gap_ev	11.213
PM7_Global_Hardness_ev	5.6065
PM7_Global_Softness_ev	0.17836439846606617
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.401625
PM7_Electrophilicity_ev	1.868679769018104
OPENEYE_Name	(3~{S},5~{R},6~{S})-3,5,6-trimethyltetrahydropyran-2-one
SMILES	C1(=O)C(CC(C(O1)C)C)C
Canonical_SMILES	C[C@@H]1OC(=O)[C@H](C[C@H]1C)C
InChI	1/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3
InChI_3D	1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1
AuxInfo	1/0/N:7,6,8,2,4,3,5,1,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s4;s5;d1;s1s5;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.735,2.0001,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;
Duplicates	ChEBI180303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180303.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180303.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180303.sdf