CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189726 (103872)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey ZVIJTQFTLXXGJA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.418

PSA 66.76

MR 51.3088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.35179

PM7_Total_Energy_ev -2571.54885

PM7_Electronic_Energy_ev -13703.53244

PM7_Dipole_Debye 1.65792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 228.89

PM7_COSMO_Volue_cubic_ang 233.95

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.2817781690140846

OPENEYE_Name 3-(3-hydroxy-4-methoxy-phenyl)propanoic acid

SMILES c1cc(c(cc1CCC(=O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)CCC(=O)O

InChI 1/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,9,2,10,3,4,6,5,7,12,11,13,14/E:(12,13)/F:8,1,9,2,10,3,4,6,5,7,12,13,11,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;s6;s7;s5s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;4.3301,-.5075,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;.433,3.2604,0;4.7628,-.7582,0;

Duplicates ChEBI189726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189726.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	ZVIJTQFTLXXGJA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.418
PSA	66.76
MR	51.3088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.35179
PM7_Total_Energy_ev	-2571.54885
PM7_Electronic_Energy_ev	-13703.53244
PM7_Dipole_Debye	1.65792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	228.89
PM7_COSMO_Volue_cubic_ang	233.95
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.2817781690140846
OPENEYE_Name	3-(3-hydroxy-4-methoxy-phenyl)propanoic acid
SMILES	c1cc(c(cc1CCC(=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)CCC(=O)O
InChI	1/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,9,2,10,3,4,6,5,7,12,11,13,14/E:(12,13)/F:8,1,9,2,10,3,4,6,5,7,12,13,11,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;s6;s7;s5s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;4.3301,-.5075,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;.433,3.2604,0;4.7628,-.7582,0;
Duplicates	ChEBI189726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189726.sdf