CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184311_t0 (99048)

Formula C₇H₁₀O₂

MW 126.15

InChIKey JHWFWLUAUPZUCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 1.5714

PSA 37.3

MR 34.9468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.72718

PM7_Total_Energy_ev -1585.2655

PM7_Electronic_Energy_ev -7427.51947

PM7_Dipole_Debye 3.28452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 163.84

PM7_COSMO_Volue_cubic_ang 160.41

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 9.128

PM7_Global_Hardness_ev 4.564

PM7_Global_Softness_ev 0.21910604732690622

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -1.141

PM7_Electrophilicity_ev 2.5737739921121823

OPENEYE_Name 3-ethyl-2-hydroxy-cyclopent-2-en-1-one

SMILES C1(=C(CCC1=O)CC)O

Canonical_SMILES CCC1=C(O)C(=O)CC1

InChI 1/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3

InChI_3D 1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3

AuxInfo 1/0/N:6,7,4,5,2,3,1,8,9/rA:19nCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;s3s4;;s2s6;d3;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;.7786,-1.3965,0;1.5883,-.8097,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.072,-1.8014,0;.4851,-.9917,0;.3737,-1.69,0;1.9931,-.5163,0;1.8817,-1.2145,0;-1.086,-.7553,0;

Duplicates ChEBI184311_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t0.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	JHWFWLUAUPZUCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	1.5714
PSA	37.3
MR	34.9468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.72718
PM7_Total_Energy_ev	-1585.2655
PM7_Electronic_Energy_ev	-7427.51947
PM7_Dipole_Debye	3.28452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	163.84
PM7_COSMO_Volue_cubic_ang	160.41
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	9.128
PM7_Global_Hardness_ev	4.564
PM7_Global_Softness_ev	0.21910604732690622
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-1.141
PM7_Electrophilicity_ev	2.5737739921121823
OPENEYE_Name	3-ethyl-2-hydroxy-cyclopent-2-en-1-one
SMILES	C1(=C(CCC1=O)CC)O
Canonical_SMILES	CCC1=C(O)C(=O)CC1
InChI	1/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3
InChI_3D	1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3
AuxInfo	1/0/N:6,7,4,5,2,3,1,8,9/rA:19nCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;s3s4;;s2s6;d3;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;.7786,-1.3965,0;1.5883,-.8097,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.072,-1.8014,0;.4851,-.9917,0;.3737,-1.69,0;1.9931,-.5163,0;1.8817,-1.2145,0;-1.086,-.7553,0;
Duplicates	ChEBI184311_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t0.sdf