CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177935_s0 (94147)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey ABTZMSOARGMKMK-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.9089

PSA 86.99

MR 52.4706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.26509

PM7_Total_Energy_ev -2866.78058

PM7_Electronic_Energy_ev -15878.20075

PM7_Dipole_Debye 2.30987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 236.04

PM7_COSMO_Volue_cubic_ang 245.29

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.2866914279112756

OPENEYE_Name (3~{R})-3-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)propanoic acid

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

Canonical_SMILES COc1cc(ccc1O)[C@@H](CC(=O)O)O

InChI 1/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)/t8-/m1/s1

AuxInfo 1/1/N:8,1,2,3,9,4,5,10,6,7,12,14,11,13,15/E:(13,14)/F:8,1,2,3,9,4,5,10,6,7,12,14,13,11,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s9;d7;s5;s7;s10;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;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;-1.735,2.0001,0;4.3301,-.5075,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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;-2.1673,1.7489,0;4.7628,-.7582,0;2.7341,.8608,0;

Duplicates ChEBI177935_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177935_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177935_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177935_s0.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	ABTZMSOARGMKMK-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.9089
PSA	86.99
MR	52.4706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.26509
PM7_Total_Energy_ev	-2866.78058
PM7_Electronic_Energy_ev	-15878.20075
PM7_Dipole_Debye	2.30987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	236.04
PM7_COSMO_Volue_cubic_ang	245.29
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.2866914279112756
OPENEYE_Name	(3~{R})-3-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)propanoic acid
SMILES	c1cc(c(cc1C(CC(=O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@@H](CC(=O)O)O
InChI	1/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)/t8-/m1/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,10,6,7,12,14,11,13,15/E:(13,14)/F:8,1,2,3,9,4,5,10,6,7,12,14,13,11,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s9;d7;s5;s7;s10;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;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;-1.735,2.0001,0;4.3301,-.5075,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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;-2.1673,1.7489,0;4.7628,-.7582,0;2.7341,.8608,0;
Duplicates	ChEBI177935_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177935_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177935_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177935_s0.sdf