CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190879_s0 (104763)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey IQVXINORJLDSRL-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 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.2945

PSA 86.99

MR 53.3318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.26049

PM7_Total_Energy_ev -2866.7877

PM7_Electronic_Energy_ev -16178.08818

PM7_Dipole_Debye 2.75679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 232

PM7_COSMO_Volue_cubic_ang 243.12

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.3310314342437732

OPENEYE_Name (2~{R})-2-(2,5-dihydroxy-4-methoxy-phenyl)propanoic acid

SMILES c1c(c(cc(c1O)OC)O)C(C(=O)O)C

Canonical_SMILES COc1cc(O)c(cc1O)[C@H](C(=O)O)C

InChI 1/C10H12O5/c1-5(10(13)14)6-3-8(12)9(15-2)4-7(6)11/h3-5,11-12H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H12O5/c1-5(10(13)14)6-3-8(12)9(15-2)4-7(6)11/h3-5,11-12H,1-2H3,(H,13,14)/t5-/m1/s1

AuxInfo 1/1/N:8,9,1,2,10,3,5,4,6,7,13,12,11,14,15/E:(13,14)/F:8,9,1,2,10,3,5,4,6,7,13,12,14,11,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s3s7s8;d7;s4;s5;s7;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-2.75,0;1,-1.75,0;.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;-1.735,2.0001,0;1.7328,-.0038,0;.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.5,-1.75,0;-2.1673,1.7489,0;2.1662,.2456,0;.866,-3.75,0;

Duplicates ChEBI190879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190879_s0.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	IQVXINORJLDSRL-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	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.2945
PSA	86.99
MR	53.3318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.26049
PM7_Total_Energy_ev	-2866.7877
PM7_Electronic_Energy_ev	-16178.08818
PM7_Dipole_Debye	2.75679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	232
PM7_COSMO_Volue_cubic_ang	243.12
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.3310314342437732
OPENEYE_Name	(2~{R})-2-(2,5-dihydroxy-4-methoxy-phenyl)propanoic acid
SMILES	c1c(c(cc(c1O)OC)O)C(C(=O)O)C
Canonical_SMILES	COc1cc(O)c(cc1O)[C@H](C(=O)O)C
InChI	1/C10H12O5/c1-5(10(13)14)6-3-8(12)9(15-2)4-7(6)11/h3-5,11-12H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H12O5/c1-5(10(13)14)6-3-8(12)9(15-2)4-7(6)11/h3-5,11-12H,1-2H3,(H,13,14)/t5-/m1/s1
AuxInfo	1/1/N:8,9,1,2,10,3,5,4,6,7,13,12,11,14,15/E:(13,14)/F:8,9,1,2,10,3,5,4,6,7,13,12,14,11,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s3s7s8;d7;s4;s5;s7;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-2.75,0;1,-1.75,0;.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;-1.735,2.0001,0;1.7328,-.0038,0;.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.5,-1.75,0;-2.1673,1.7489,0;2.1662,.2456,0;.866,-3.75,0;
Duplicates	ChEBI190879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190879_s0.sdf