CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184311_t1 (99049)

Formula C₇H₁₀O₂

MW 126.15

InChIKey RRVYBPVLSILURP-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 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.9446

PSA 34.14

MR 34.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.53464

PM7_Total_Energy_ev -1585.36143

PM7_Electronic_Energy_ev -7457.51632

PM7_Dipole_Debye 4.6848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 163.56

PM7_COSMO_Volue_cubic_ang 162.05

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 2.938390125980771

OPENEYE_Name (3~{R})-3-ethylcyclopentane-1,2-dione

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

Canonical_SMILES CC[C@@H]1CCC(=O)C1=O

InChI 1/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3

InChI_3D 1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3/t5-/m1/s1

AuxInfo 1/0/N:6,7,4,5,2,3,1,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s2s6;d3;d1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;2.8221,-.1708,0;1.9092,.2375,0;-1.5903,-.8082,0;.5869,-.8097,0;.5621,1.3847,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;2.618,-.6272,0;3.0262,.2857,0;3.2785,-.3749,0;1.7051,-.219,0;2.1134,.6939,0;

Duplicates ChEBI184311_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t1.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	RRVYBPVLSILURP-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	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.9446
PSA	34.14
MR	34.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.53464
PM7_Total_Energy_ev	-1585.36143
PM7_Electronic_Energy_ev	-7457.51632
PM7_Dipole_Debye	4.6848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	163.56
PM7_COSMO_Volue_cubic_ang	162.05
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	2.938390125980771
OPENEYE_Name	(3~{R})-3-ethylcyclopentane-1,2-dione
SMILES	C1(=O)C(CCC1=O)CC
Canonical_SMILES	CC[C@@H]1CCC(=O)C1=O
InChI	1/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3
InChI_3D	1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3/t5-/m1/s1
AuxInfo	1/0/N:6,7,4,5,2,3,1,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s2s6;d3;d1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;2.8221,-.1708,0;1.9092,.2375,0;-1.5903,-.8082,0;.5869,-.8097,0;.5621,1.3847,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;2.618,-.6272,0;3.0262,.2857,0;3.2785,-.3749,0;1.7051,-.219,0;2.1134,.6939,0;
Duplicates	ChEBI184311_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184311_t1.sdf