CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193989 (107329)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey QRICSZPYENRNSS-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 -130.96042

PM7_Total_Energy_ev -2543.88654

PM7_Electronic_Energy_ev -13247.01377

PM7_Dipole_Debye 1.77975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 224.02

PM7_COSMO_Volue_cubic_ang 228.49

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.9490290239828183

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

SMILES c1cc(cc(c1)OC)CC(=O)C(=O)O

Canonical_SMILES COc1cccc(c1)CC(=O)C(=O)O

InChI 1/C10H10O4/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O4/c1-14-8-4-2-3-7(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:(12,13)/F:9,1,2,3,4,10,5,6,7,8,11,13,12,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5s7;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;-.866,3.5104,0;1.7328,-.0038,0;3.4648,-.0063,0;1.7299,-2.0038,0;3.4619,-2.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.4612,-2.5063,0;

Duplicates ChEBI193989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193989.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	QRICSZPYENRNSS-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	-130.96042
PM7_Total_Energy_ev	-2543.88654
PM7_Electronic_Energy_ev	-13247.01377
PM7_Dipole_Debye	1.77975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	224.02
PM7_COSMO_Volue_cubic_ang	228.49
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.9490290239828183
OPENEYE_Name	3-(3-methoxyphenyl)-2-oxo-propanoic acid
SMILES	c1cc(cc(c1)OC)CC(=O)C(=O)O
Canonical_SMILES	COc1cccc(c1)CC(=O)C(=O)O
InChI	1/C10H10O4/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O4/c1-14-8-4-2-3-7(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:(12,13)/F:9,1,2,3,4,10,5,6,7,8,11,13,12,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5s7;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;-.866,3.5104,0;1.7328,-.0038,0;3.4648,-.0063,0;1.7299,-2.0038,0;3.4619,-2.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.4612,-2.5063,0;
Duplicates	ChEBI193989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193989.sdf