CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180790 (96572)

Formula C₁₀H₉NO₆

MW 239.18

InChIKey BSGZBTVJZSNKKJ-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 6

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 -0.39

logP 0.3262

PSA 105.09

MR 54.103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.19963

PM7_Total_Energy_ev -3307.38875

PM7_Electronic_Energy_ev -18648.67484

PM7_Dipole_Debye 3.99678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 240

PM7_COSMO_Volue_cubic_ang 247.91

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 3.0408893805309734

OPENEYE_Name 2-[(6-hydroxy-1,3-benzodioxole-5-carbonyl)amino]acetic acid

SMILES c1c(c(cc2c1OCO2)O)C(=O)NCC(=O)O

Canonical_SMILES Oc1cc2OCOc2cc1C(=O)NCC(=O)O

InChI 1/C10H9NO6/c12-6-2-8-7(16-4-17-8)1-5(6)10(15)11-3-9(13)14/h1-2,12H,3-4H2,(H,11,15)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H9NO6/c12-6-2-8-7(16-4-17-8)1-5(6)10(15)11-3-9(13)14/h1-2,12H,3-4H2,(H,11,15)(H,13,14)

AuxInfo 1/1/N:1,2,10,9,3,6,4,5,8,7,11,16,13,17,12,14,15/E:(13,14)/F:1,2,10,9,3,6,4,5,8,7,11,16,17,13,12,14,15/rA:26nCCCCCCCCCCNOOOOOOHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;;s8;s7s10;d7;d8;s4s9;s5s9;s6;s8;s1;s2;s9;s9;s10;s10;s11;s16;s17;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;-3.467,.9899,0;3.2858,-.5036,0;-2.5995,.4924,0;-1.732,-.005,0;-.8704,1.4975,0;-3.4699,1.9899,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-4.3316,.4874,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3508,.9262,0;-2.8483,.0587,0;-1.7306,-.505,0;-.8646,-2.007,0;-4.7653,.7361,0;

Duplicates ChEBI180790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180790.sdf

Formula	C₁₀H₉NO₆
MW	239.18
InChIKey	BSGZBTVJZSNKKJ-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	6
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	-0.39
logP	0.3262
PSA	105.09
MR	54.103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.19963
PM7_Total_Energy_ev	-3307.38875
PM7_Electronic_Energy_ev	-18648.67484
PM7_Dipole_Debye	3.99678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	240
PM7_COSMO_Volue_cubic_ang	247.91
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	3.0408893805309734
OPENEYE_Name	2-[(6-hydroxy-1,3-benzodioxole-5-carbonyl)amino]acetic acid
SMILES	c1c(c(cc2c1OCO2)O)C(=O)NCC(=O)O
Canonical_SMILES	Oc1cc2OCOc2cc1C(=O)NCC(=O)O
InChI	1/C10H9NO6/c12-6-2-8-7(16-4-17-8)1-5(6)10(15)11-3-9(13)14/h1-2,12H,3-4H2,(H,11,15)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H9NO6/c12-6-2-8-7(16-4-17-8)1-5(6)10(15)11-3-9(13)14/h1-2,12H,3-4H2,(H,11,15)(H,13,14)
AuxInfo	1/1/N:1,2,10,9,3,6,4,5,8,7,11,16,13,17,12,14,15/E:(13,14)/F:1,2,10,9,3,6,4,5,8,7,11,16,17,13,12,14,15/rA:26nCCCCCCCCCCNOOOOOOHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;;s8;s7s10;d7;d8;s4s9;s5s9;s6;s8;s1;s2;s9;s9;s10;s10;s11;s16;s17;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;-3.467,.9899,0;3.2858,-.5036,0;-2.5995,.4924,0;-1.732,-.005,0;-.8704,1.4975,0;-3.4699,1.9899,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-4.3316,.4874,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3508,.9262,0;-2.8483,.0587,0;-1.7306,-.505,0;-.8646,-2.007,0;-4.7653,.7361,0;
Duplicates	ChEBI180790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180790.sdf