CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193985 (107323)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey AOPNPZIOVIPWMF-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.8914

PSA 63.6

MR 49.4858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.72206

PM7_Total_Energy_ev -2543.87753

PM7_Electronic_Energy_ev -13186.6752

PM7_Dipole_Debye 1.68568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 223.92

PM7_COSMO_Volue_cubic_ang 229.22

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.91647761732852

OPENEYE_Name 3-(4-methoxyphenyl)-2-oxo-propanoic acid

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)/f/h12H

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:9,1,2,3,4,10,5,6,7,8,11,12,13,14/E:(2,3)(4,5)(12,13)/F:9,1,2,3,4,10,5,6,7,8,11,13,12,14/E:(2,3)(4,5)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;-.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-1.299,-3.75,0;

Duplicates ChEBI193985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193985.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	AOPNPZIOVIPWMF-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.8914
PSA	63.6
MR	49.4858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.72206
PM7_Total_Energy_ev	-2543.87753
PM7_Electronic_Energy_ev	-13186.6752
PM7_Dipole_Debye	1.68568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	223.92
PM7_COSMO_Volue_cubic_ang	229.22
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.91647761732852
OPENEYE_Name	3-(4-methoxyphenyl)-2-oxo-propanoic acid
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)/f/h12H
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:9,1,2,3,4,10,5,6,7,8,11,12,13,14/E:(2,3)(4,5)(12,13)/F:9,1,2,3,4,10,5,6,7,8,11,13,12,14/E:(2,3)(4,5)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;-.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-1.299,-3.75,0;
Duplicates	ChEBI193985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193985.sdf