CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193986_t1 (107325)

Formula C₁₀H₉O₄

MW 193.18

InChIKey AOPNPZIOVIPWMF-AQQQGGIVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 0.8914

PSA 63.6

MR 49.4858

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.00653

PM7_Total_Energy_ev -2532.21362

PM7_Electronic_Energy_ev -12914.05278

PM7_Dipole_Debye 18.38497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.684

PM7_LUMO_Energy_ev 2.593

PM7_COSMO_Area_square_ang 220.99

PM7_COSMO_Volue_cubic_ang 226.32

PM7_Electron_Affinity_ev -2.593

PM7_Ionization_Energy_ev 4.684

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -1.0455

PM7_Electronigativity_ev 1.0455

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 0.15020891163941186

OPENEYE_Name 3-(4-methoxyphenyl)-2-oxo-propanoate

SMILES c1cc(ccc1CC(=O)C(=O)[O-])OC

Canonical_SMILES COc1ccc(cc1)CC(=O)C(=O)O

InChI 1/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1/fC10H9O4/q-1

InChI_3D 1S/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)

AuxInfo 1/1/N:10,1,2,3,4,7,5,6,8,9,12,11,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:23nCCCCCCCCCCOOO-OHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;d9;d8;s9;s6s10;s1;s2;s3;s4;s7;s7;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;.866,-2.5,0;-.866,3.5104,0;1.7321,-2,0;-.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates ChEBI193986_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193986_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193986_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193986_t1.sdf

Formula	C₁₀H₉O₄
MW	193.18
InChIKey	AOPNPZIOVIPWMF-AQQQGGIVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	0.8914
PSA	63.6
MR	49.4858
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.00653
PM7_Total_Energy_ev	-2532.21362
PM7_Electronic_Energy_ev	-12914.05278
PM7_Dipole_Debye	18.38497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.684
PM7_LUMO_Energy_ev	2.593
PM7_COSMO_Area_square_ang	220.99
PM7_COSMO_Volue_cubic_ang	226.32
PM7_Electron_Affinity_ev	-2.593
PM7_Ionization_Energy_ev	4.684
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-1.0455
PM7_Electronigativity_ev	1.0455
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	0.15020891163941186
OPENEYE_Name	3-(4-methoxyphenyl)-2-oxo-propanoate
SMILES	c1cc(ccc1CC(=O)C(=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)C(=O)O
InChI	1/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1/fC10H9O4/q-1
InChI_3D	1S/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
AuxInfo	1/1/N:10,1,2,3,4,7,5,6,8,9,12,11,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:23nCCCCCCCCCCOOO-OHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;d9;d8;s9;s6s10;s1;s2;s3;s4;s7;s7;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;.866,-2.5,0;-.866,3.5104,0;1.7321,-2,0;-.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	ChEBI193986_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193986_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193986_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193986_t1.sdf