CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193395 (106739)

Formula C₁₀H₁₁NO₆

MW 241.2

InChIKey UKFFJSITCNRUQV-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 0.3117

PSA 116.09

MR 56.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.55905

PM7_Total_Energy_ev -3334.66052

PM7_Electronic_Energy_ev -19040.39405

PM7_Dipole_Debye 2.97181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 248.6

PM7_COSMO_Volue_cubic_ang 261.57

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.8060076881656095

OPENEYE_Name 2-[(3,4-dihydroxy-5-methoxy-benzoyl)amino]acetic acid

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

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

InChI 1/C10H11NO6/c1-17-7-3-5(2-6(12)9(7)15)10(16)11-4-8(13)14/h2-3,12,15H,4H2,1H3,(H,11,16)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H11NO6/c1-17-7-3-5(2-6(12)9(7)15)10(16)11-4-8(13)14/h2-3,12,15H,4H2,1H3,(H,11,16)(H,13,14)

AuxInfo 1/1/N:9,1,2,10,3,4,5,8,6,7,11,14,13,16,15,12,17/E:(13,14)/F:9,1,2,10,3,4,5,8,6,7,11,14,16,13,15,12,17/rA:28nCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8;s7s10;d7;d8;s4;s6;s8;s5s9;s1;s2;s9;s9;s9;s10;s10;s11;s14;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;1.7379,3.0001,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,-4,0;-1.735,2.0001,0;0,3.0104,0;1.7321,-4,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;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;-2.1673,1.7489,0;-.433,3.2604,0;1.7321,-4.5,0;

Duplicates ChEBI193395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193395.sdf

Formula	C₁₀H₁₁NO₆
MW	241.2
InChIKey	UKFFJSITCNRUQV-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	0.3117
PSA	116.09
MR	56.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.55905
PM7_Total_Energy_ev	-3334.66052
PM7_Electronic_Energy_ev	-19040.39405
PM7_Dipole_Debye	2.97181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	248.6
PM7_COSMO_Volue_cubic_ang	261.57
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.8060076881656095
OPENEYE_Name	2-[(3,4-dihydroxy-5-methoxy-benzoyl)amino]acetic acid
SMILES	c1c(cc(c(c1O)O)OC)C(=O)NCC(=O)O
Canonical_SMILES	COc1cc(cc(c1O)O)C(=O)NCC(=O)O
InChI	1/C10H11NO6/c1-17-7-3-5(2-6(12)9(7)15)10(16)11-4-8(13)14/h2-3,12,15H,4H2,1H3,(H,11,16)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H11NO6/c1-17-7-3-5(2-6(12)9(7)15)10(16)11-4-8(13)14/h2-3,12,15H,4H2,1H3,(H,11,16)(H,13,14)
AuxInfo	1/1/N:9,1,2,10,3,4,5,8,6,7,11,14,13,16,15,12,17/E:(13,14)/F:9,1,2,10,3,4,5,8,6,7,11,14,16,13,15,12,17/rA:28nCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8;s7s10;d7;d8;s4;s6;s8;s5s9;s1;s2;s9;s9;s9;s10;s10;s11;s14;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;1.7379,3.0001,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,-4,0;-1.735,2.0001,0;0,3.0104,0;1.7321,-4,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;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;-2.1673,1.7489,0;-.433,3.2604,0;1.7321,-4.5,0;
Duplicates	ChEBI193395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193395.sdf