CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190846_s0 (104729)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey IJHBKSOZRYYPAN-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 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.2033

PSA 66.76

MR 50.4476

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.01838

PM7_Total_Energy_ev -2571.58897

PM7_Electronic_Energy_ev -13941.95186

PM7_Dipole_Debye 3.1871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 225.66

PM7_COSMO_Volue_cubic_ang 232.4

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 2.3337156673647086

OPENEYE_Name (3~{R})-3-hydroxy-3-(3-methoxyphenyl)propanoic acid

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

Canonical_SMILES COc1cccc(c1)[C@@H](CC(=O)O)O

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

InChI_3D 1S/C10H12O4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,13,11,12,14/E:(12,13)/F:8,1,2,3,4,9,5,6,10,7,13,12,11,14/rA:26cCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s9;d7;s7;s10;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;-.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4619,-2.0063,0;4.3301,-.5075,0;2.2341,.8615,0;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;2.3475,-.9377,0;2.8487,-.0724,0;1.4822,-.4364,0;4.7628,-.7582,0;2.7341,.8608,0;

Duplicates ChEBI190846_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190846_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190846_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190846_s0.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	IJHBKSOZRYYPAN-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	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.2033
PSA	66.76
MR	50.4476
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.01838
PM7_Total_Energy_ev	-2571.58897
PM7_Electronic_Energy_ev	-13941.95186
PM7_Dipole_Debye	3.1871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	225.66
PM7_COSMO_Volue_cubic_ang	232.4
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	2.3337156673647086
OPENEYE_Name	(3~{R})-3-hydroxy-3-(3-methoxyphenyl)propanoic acid
SMILES	c1cc(cc(c1)OC)C(CC(=O)O)O
Canonical_SMILES	COc1cccc(c1)[C@@H](CC(=O)O)O
InChI	1/C10H12O4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,13,11,12,14/E:(12,13)/F:8,1,2,3,4,9,5,6,10,7,13,12,11,14/rA:26cCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s9;d7;s7;s10;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;-.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4619,-2.0063,0;4.3301,-.5075,0;2.2341,.8615,0;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;2.3475,-.9377,0;2.8487,-.0724,0;1.4822,-.4364,0;4.7628,-.7582,0;2.7341,.8608,0;
Duplicates	ChEBI190846_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190846_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190846_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190846_s0.sdf