CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193459 (106798)

Formula C₉H₉NO₇

MW 243.17

InChIKey PYZNKXANEQSKAW-XIMAAISONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.33

logP -0.2857

PSA 147.32

MR 54.109

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.26877

PM7_Total_Energy_ev -3480.51346

PM7_Electronic_Energy_ev -19867.80092

PM7_Dipole_Debye 3.45724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 234.57

PM7_COSMO_Volue_cubic_ang 248.27

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.793148029916089

OPENEYE_Name 2-[(2,3,4,6-tetrahydroxybenzoyl)amino]acetic acid

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

Canonical_SMILES OC(=O)CNC(=O)c1c(O)cc(c(c1O)O)O

InChI 1/C9H9NO7/c11-3-1-4(12)7(15)8(16)6(3)9(17)10-2-5(13)14/h1,11-12,15-16H,2H2,(H,10,17)(H,13,14)/f/h10,13H

InChI_3D 1S/C9H9NO7/c11-3-1-4(12)7(15)8(16)6(3)9(17)10-2-5(13)14/h1,11-12,15-16H,2H2,(H,10,17)(H,13,14)

AuxInfo 1/1/N:1,9,3,4,8,2,6,5,7,10,13,14,12,17,16,15,11/E:(13,14)/F:1,9,3,4,8,2,6,5,7,10,13,14,17,12,16,15,11/rA:26nCCCCCCCCCNOOOOOOOHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s8;s7s9;d7;d8;s3;s4;s5;s6;s8;s1;s9;s9;s10;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;5.1969,-.0088,0;-1.3001,.2469,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;.433,-1.25,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;5.6295,-.2594,0;

Duplicates ChEBI193459

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193459.sdf

Formula	C₉H₉NO₇
MW	243.17
InChIKey	PYZNKXANEQSKAW-XIMAAISONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.33
logP	-0.2857
PSA	147.32
MR	54.109
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.26877
PM7_Total_Energy_ev	-3480.51346
PM7_Electronic_Energy_ev	-19867.80092
PM7_Dipole_Debye	3.45724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	234.57
PM7_COSMO_Volue_cubic_ang	248.27
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.793148029916089
OPENEYE_Name	2-[(2,3,4,6-tetrahydroxybenzoyl)amino]acetic acid
SMILES	c1c(c(c(c(c1O)O)O)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1c(O)cc(c(c1O)O)O
InChI	1/C9H9NO7/c11-3-1-4(12)7(15)8(16)6(3)9(17)10-2-5(13)14/h1,11-12,15-16H,2H2,(H,10,17)(H,13,14)/f/h10,13H
InChI_3D	1S/C9H9NO7/c11-3-1-4(12)7(15)8(16)6(3)9(17)10-2-5(13)14/h1,11-12,15-16H,2H2,(H,10,17)(H,13,14)
AuxInfo	1/1/N:1,9,3,4,8,2,6,5,7,10,13,14,12,17,16,15,11/E:(13,14)/F:1,9,3,4,8,2,6,5,7,10,13,14,17,12,16,15,11/rA:26nCCCCCCCCCNOOOOOOOHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s8;s7s9;d7;d8;s3;s4;s5;s6;s8;s1;s9;s9;s10;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;5.1969,-.0088,0;-1.3001,.2469,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;.433,-1.25,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;5.6295,-.2594,0;
Duplicates	ChEBI193459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193459.sdf