CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193470 (106808)

Formula C₁₁H₁₃NO₆

MW 255.23

InChIKey YOCUZTRAFVYAPT-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 0.6147

PSA 105.09

MR 61.024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.43526

PM7_Total_Energy_ev -3484.1637

PM7_Electronic_Energy_ev -20920.75261

PM7_Dipole_Debye 3.61761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 268.07

PM7_COSMO_Volue_cubic_ang 283.15

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.627172099712368

OPENEYE_Name 2-[(4-hydroxy-3,5-dimethoxy-benzoyl)amino]acetic acid

SMILES c1c(cc(c(c1OC)O)OC)C(=O)NCC(=O)O

Canonical_SMILES COc1cc(cc(c1O)OC)C(=O)NCC(=O)O

InChI 1/C11H13NO6/c1-17-7-3-6(4-8(18-2)10(7)15)11(16)12-5-9(13)14/h3-4,15H,5H2,1-2H3,(H,12,16)(H,13,14)/f/h12-13H

InChI_3D 1S/C11H13NO6/c1-17-7-3-6(4-8(18-2)10(7)15)11(16)12-5-9(13)14/h3-4,15H,5H2,1-2H3,(H,12,16)(H,13,14)

AuxInfo 1/1/N:9,10,1,2,11,3,4,5,8,6,7,12,14,16,15,13,17,18/E:(1,2)(3,4)(7,8)(13,14)(17,18)/F:9,10,1,2,11,3,4,5,8,6,7,12,16,14,15,13,17,18/E:(1,2)(3,4)(7,8)(17,18)/rA:31nCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;s8;s7s11;d7;d8;s6;s8;s4s9;s5s10;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-3.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,-4,0;0,3.0104,0;1.7321,-4,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;-.433,3.2604,0;1.7321,-4.5,0;

Duplicates ChEBI193470

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193470.sdf

Formula	C₁₁H₁₃NO₆
MW	255.23
InChIKey	YOCUZTRAFVYAPT-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	0.6147
PSA	105.09
MR	61.024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.43526
PM7_Total_Energy_ev	-3484.1637
PM7_Electronic_Energy_ev	-20920.75261
PM7_Dipole_Debye	3.61761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	268.07
PM7_COSMO_Volue_cubic_ang	283.15
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.627172099712368
OPENEYE_Name	2-[(4-hydroxy-3,5-dimethoxy-benzoyl)amino]acetic acid
SMILES	c1c(cc(c(c1OC)O)OC)C(=O)NCC(=O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)C(=O)NCC(=O)O
InChI	1/C11H13NO6/c1-17-7-3-6(4-8(18-2)10(7)15)11(16)12-5-9(13)14/h3-4,15H,5H2,1-2H3,(H,12,16)(H,13,14)/f/h12-13H
InChI_3D	1S/C11H13NO6/c1-17-7-3-6(4-8(18-2)10(7)15)11(16)12-5-9(13)14/h3-4,15H,5H2,1-2H3,(H,12,16)(H,13,14)
AuxInfo	1/1/N:9,10,1,2,11,3,4,5,8,6,7,12,14,16,15,13,17,18/E:(1,2)(3,4)(7,8)(13,14)(17,18)/F:9,10,1,2,11,3,4,5,8,6,7,12,16,14,15,13,17,18/E:(1,2)(3,4)(7,8)(17,18)/rA:31nCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;s8;s7s11;d7;d8;s6;s8;s4s9;s5s10;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-3.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,-4,0;0,3.0104,0;1.7321,-4,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;-.433,3.2604,0;1.7321,-4.5,0;
Duplicates	ChEBI193470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193470.sdf