CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19733_s0 (7163)

Formula C₁₀H₁₃O₃

MW 181.21

InChIKey UJJNLVMCZZZXFW-LHCYRJCKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.6325

PSA 54.37

MR 49.3078

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.09185

PM7_Total_Energy_ev -2291.55365

PM7_Electronic_Energy_ev -12958.05293

PM7_Dipole_Debye 17.47997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.416

PM7_LUMO_Energy_ev 2.867

PM7_COSMO_Area_square_ang 209.4

PM7_COSMO_Volue_cubic_ang 230.67

PM7_Electron_Affinity_ev -2.867

PM7_Ionization_Energy_ev 4.416

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -0.7745

PM7_Electronigativity_ev 0.7745

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 0.08236307153645475

OPENEYE_Name 2-[(1~{R})-2,2,3-trimethyl-5-oxo-cyclopent-3-en-1-yl]acetate

SMILES C1=C(C(C(C1=O)CC(=O)[O-])(C)C)C

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

InChI 1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/fC10H13O3/q-1

InChI_3D 1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:7,8,9,1,10,2,5,3,4,6,12,11,13/E:(2,3)(12,13)/F:m/E:m/rA:26cCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:d1;s1;;s3;s2s5;s2;s6;s6;s4s5;s4;d3;d4;s1;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.3065,.9519,0;1.0014,0,0;3.8235,-.1708,0;1.3131,.9519,0;.5007,1.5426,0;-1.9711,1.492,0;-.17,2.2843,0;1.6705,2.8442,0;2.9106,.2375,0;4.6335,.4157,0;1.5883,-.8097,0;3.9264,-1.1655,0;-.2944,-.4041,0;1.5635,1.3847,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-2.4466,1.6464,0;-.5409,1.9489,0;.2008,2.6197,0;-.5054,2.6551,0;1.2986,3.1784,0;2.0424,2.5099,0;2.0047,3.216,0;2.7065,-.219,0;3.1148,.6939,0;

Duplicates ChEBI19733_s0;ChEBI64815

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19733_s0.sdf

Formula	C₁₀H₁₃O₃
MW	181.21
InChIKey	UJJNLVMCZZZXFW-LHCYRJCKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.6325
PSA	54.37
MR	49.3078
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.09185
PM7_Total_Energy_ev	-2291.55365
PM7_Electronic_Energy_ev	-12958.05293
PM7_Dipole_Debye	17.47997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.416
PM7_LUMO_Energy_ev	2.867
PM7_COSMO_Area_square_ang	209.4
PM7_COSMO_Volue_cubic_ang	230.67
PM7_Electron_Affinity_ev	-2.867
PM7_Ionization_Energy_ev	4.416
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-0.7745
PM7_Electronigativity_ev	0.7745
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	0.08236307153645475
OPENEYE_Name	2-[(1~{R})-2,2,3-trimethyl-5-oxo-cyclopent-3-en-1-yl]acetate
SMILES	C1=C(C(C(C1=O)CC(=O)[O-])(C)C)C
Canonical_SMILES	OC(=O)C[C@H]1C(=O)C=C(C1(C)C)C
InChI	1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/fC10H13O3/q-1
InChI_3D	1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:7,8,9,1,10,2,5,3,4,6,12,11,13/E:(2,3)(12,13)/F:m/E:m/rA:26cCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:d1;s1;;s3;s2s5;s2;s6;s6;s4s5;s4;d3;d4;s1;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.3065,.9519,0;1.0014,0,0;3.8235,-.1708,0;1.3131,.9519,0;.5007,1.5426,0;-1.9711,1.492,0;-.17,2.2843,0;1.6705,2.8442,0;2.9106,.2375,0;4.6335,.4157,0;1.5883,-.8097,0;3.9264,-1.1655,0;-.2944,-.4041,0;1.5635,1.3847,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-2.4466,1.6464,0;-.5409,1.9489,0;.2008,2.6197,0;-.5054,2.6551,0;1.2986,3.1784,0;2.0424,2.5099,0;2.0047,3.216,0;2.7065,-.219,0;3.1148,.6939,0;
Duplicates	ChEBI19733_s0;ChEBI64815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19733_s0.sdf