CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183277_s0 (98101)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey VEILRJBAXVVWRR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.8218

PSA 75.99

MR 52.1326

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.13573

PM7_Total_Energy_ev -2866.04373

PM7_Electronic_Energy_ev -16099.52341

PM7_Dipole_Debye 2.11915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 235.56

PM7_COSMO_Volue_cubic_ang 244.98

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.197685459332943

OPENEYE_Name (2~{R})-2-(3,4-dimethoxyphenyl)-2-hydroxy-acetic acid

SMILES c1cc(c(cc1C(C(=O)O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@H](C(=O)O)O

InChI 1/C10H12O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,10,7,13,11,12,14,15/E:(12,13)/F:8,9,1,2,3,4,5,6,10,7,13,12,11,14,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s7;d7;s7;s10;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;3.4648,-.0063,0;2.2341,.8615,0;-2.3856,2.3732,0;0,3.0104,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;3.8975,-.2569,0;2.7341,.8608,0;

Duplicates ChEBI183277_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183277_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183277_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183277_s0.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	VEILRJBAXVVWRR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.8218
PSA	75.99
MR	52.1326
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.13573
PM7_Total_Energy_ev	-2866.04373
PM7_Electronic_Energy_ev	-16099.52341
PM7_Dipole_Debye	2.11915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	235.56
PM7_COSMO_Volue_cubic_ang	244.98
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.197685459332943
OPENEYE_Name	(2~{R})-2-(3,4-dimethoxyphenyl)-2-hydroxy-acetic acid
SMILES	c1cc(c(cc1C(C(=O)O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@H](C(=O)O)O
InChI	1/C10H12O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,10,7,13,11,12,14,15/E:(12,13)/F:8,9,1,2,3,4,5,6,10,7,13,12,11,14,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s7;d7;s7;s10;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;3.4648,-.0063,0;2.2341,.8615,0;-2.3856,2.3732,0;0,3.0104,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;3.8975,-.2569,0;2.7341,.8608,0;
Duplicates	ChEBI183277_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183277_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183277_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183277_s0.sdf