CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179465 (95454)

Formula C₇H₁₂O₂

MW 128.17

InChIKey QVPKQLPQAUWJAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 1.48

logP 1.348

PSA 26.3

MR 34.934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.50202

PM7_Total_Energy_ev -1613.04695

PM7_Electronic_Energy_ev -8058.85969

PM7_Dipole_Debye 4.97398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev 1.181

PM7_COSMO_Area_square_ang 167.52

PM7_COSMO_Volue_cubic_ang 167.07

PM7_Electron_Affinity_ev -1.181

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 11.397

PM7_Global_Hardness_ev 5.6985

PM7_Global_Softness_ev 0.17548477669562165

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.424625

PM7_Electrophilicity_ev 1.790629661314381

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

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

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

InChI 1/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1

AuxInfo 1/0/N:6,7,2,3,4,5,1,8,9/rA:21cCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;d1;s1s5;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:-.8675,1.5027,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-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;-1.0376,.0273,0;1.3597,1.4149,0;-2.6776,.3072,0;-2.5049,1.2922,0;-3.0837,.8861,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;

Duplicates ChEBI179465

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179465.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	QVPKQLPQAUWJAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	1.48
logP	1.348
PSA	26.3
MR	34.934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.50202
PM7_Total_Energy_ev	-1613.04695
PM7_Electronic_Energy_ev	-8058.85969
PM7_Dipole_Debye	4.97398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	1.181
PM7_COSMO_Area_square_ang	167.52
PM7_COSMO_Volue_cubic_ang	167.07
PM7_Electron_Affinity_ev	-1.181
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	11.397
PM7_Global_Hardness_ev	5.6985
PM7_Global_Softness_ev	0.17548477669562165
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.424625
PM7_Electrophilicity_ev	1.790629661314381
OPENEYE_Name	(3~{R},6~{S})-3,6-dimethyltetrahydropyran-2-one
SMILES	C1(=O)C(CCC(O1)C)C
Canonical_SMILES	C[C@H]1CC[C@H](C(=O)O1)C
InChI	1/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
AuxInfo	1/0/N:6,7,2,3,4,5,1,8,9/rA:21cCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;d1;s1s5;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:-.8675,1.5027,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-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;-1.0376,.0273,0;1.3597,1.4149,0;-2.6776,.3072,0;-2.5049,1.2922,0;-3.0837,.8861,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;
Duplicates	ChEBI179465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179465.sdf