CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189023_s0 (2531054)

Formula C₉H₁₀O₄

MW 182.18

InChIKey BZITYPSPUFBVJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP -0.0243

PSA 63.6

MR 44.9618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.11855

PM7_Total_Energy_ev -2420.65068

PM7_Electronic_Energy_ev -12173.18671

PM7_Dipole_Debye 4.3868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 213.72

PM7_COSMO_Volue_cubic_ang 213.05

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -5.921

PM7_Electronigativity_ev 5.921

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 3.975758788841007

OPENEYE_Name methyl (~{E})-3-[(5~{S})-5-hydroxy-3-oxo-cyclopenten-1-yl]prop-2-enoate

SMILES C1=C(C(CC1=O)O)C=CC(=O)OC

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

InChI 1/C9H10O4/c1-13-9(12)3-2-6-4-7(10)5-8(6)11/h2-4,8,11H,5H2,1H3

InChI_3D 1S/C9H10O4/c1-13-9(12)3-2-6-4-7(10)5-8(6)11/h2-4,8,11H,5H2,1H3/b3-2+/t8-/m0/s1

AuxInfo 1/0/N:9,4,5,1,7,2,3,8,6,10,12,11,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;w4;s5;s3;s2s7;;d3;d6;s8;s6s9;s1;s4;s5;s7;s7;s8;s9;s9;s9;s12;/rC:;-.3065,.9519,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;-2.9517,.8998,0;1.3131,.9519,0;.5007,1.5426,0;-4.1112,2.1865,0;1.5883,-.8097,0;-3.6946,.2304,0;-.17,2.2843,0;-3.16,1.8779,0;-.2944,-.4041,0;-1.3618,1.7496,0;-1.8964,.1021,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-4.5868,2.3408,0;-.0166,2.7602,0;

Duplicates CHEMBL5189023_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189023_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189023_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189023_s0.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	BZITYPSPUFBVJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	-0.0243
PSA	63.6
MR	44.9618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.11855
PM7_Total_Energy_ev	-2420.65068
PM7_Electronic_Energy_ev	-12173.18671
PM7_Dipole_Debye	4.3868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	213.72
PM7_COSMO_Volue_cubic_ang	213.05
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-5.921
PM7_Electronigativity_ev	5.921
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	3.975758788841007
OPENEYE_Name	methyl (~{E})-3-[(5~{S})-5-hydroxy-3-oxo-cyclopenten-1-yl]prop-2-enoate
SMILES	C1=C(C(CC1=O)O)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/C1=CC(=O)C[C@@H]1O
InChI	1/C9H10O4/c1-13-9(12)3-2-6-4-7(10)5-8(6)11/h2-4,8,11H,5H2,1H3
InChI_3D	1S/C9H10O4/c1-13-9(12)3-2-6-4-7(10)5-8(6)11/h2-4,8,11H,5H2,1H3/b3-2+/t8-/m0/s1
AuxInfo	1/0/N:9,4,5,1,7,2,3,8,6,10,12,11,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;w4;s5;s3;s2s7;;d3;d6;s8;s6s9;s1;s4;s5;s7;s7;s8;s9;s9;s9;s12;/rC:;-.3065,.9519,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;-2.9517,.8998,0;1.3131,.9519,0;.5007,1.5426,0;-4.1112,2.1865,0;1.5883,-.8097,0;-3.6946,.2304,0;-.17,2.2843,0;-3.16,1.8779,0;-.2944,-.4041,0;-1.3618,1.7496,0;-1.8964,.1021,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-4.5868,2.3408,0;-.0166,2.7602,0;
Duplicates	CHEMBL5189023_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189023_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189023_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189023_s0.sdf