CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189769 (103916)

Formula C₁₀H₉NO₅

MW 223.18

InChIKey FWHKWFNOFSQUIU-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.6206

PSA 84.86

MR 52.08

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.09812

PM7_Total_Energy_ev -3011.89361

PM7_Electronic_Energy_ev -16479.07694

PM7_Dipole_Debye 3.26365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 234.11

PM7_COSMO_Volue_cubic_ang 239.7

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.923191853635616

OPENEYE_Name 2-(1,3-benzodioxole-5-carbonylamino)acetic acid

SMILES c1cc2c(cc1C(=O)NCC(=O)O)OCO2

Canonical_SMILES OC(=O)CNC(=O)c1ccc2c(c1)OCO2

InChI 1/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,10,9,4,5,6,8,7,11,13,16,12,14,15/E:(12,13)/F:1,2,3,10,9,4,5,6,8,7,11,16,13,12,14,15/rA:25nCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s7s10;d7;d8;s5s9;s6s9;s8;s1;s2;s3;s9;s9;s10;s10;s11;s16;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-2.5946,-3.5094,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-.8639,-2.507,0;-1.732,-1.0082,0;-3.4613,-3.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5932,-4.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-.4306,-2.7564,0;-3.0258,-4.76,0;

Duplicates ChEBI189769

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189769.sdf

Formula	C₁₀H₉NO₅
MW	223.18
InChIKey	FWHKWFNOFSQUIU-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.6206
PSA	84.86
MR	52.08
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.09812
PM7_Total_Energy_ev	-3011.89361
PM7_Electronic_Energy_ev	-16479.07694
PM7_Dipole_Debye	3.26365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	234.11
PM7_COSMO_Volue_cubic_ang	239.7
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.923191853635616
OPENEYE_Name	2-(1,3-benzodioxole-5-carbonylamino)acetic acid
SMILES	c1cc2c(cc1C(=O)NCC(=O)O)OCO2
Canonical_SMILES	OC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChI	1/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,10,9,4,5,6,8,7,11,13,16,12,14,15/E:(12,13)/F:1,2,3,10,9,4,5,6,8,7,11,16,13,12,14,15/rA:25nCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s7s10;d7;d8;s5s9;s6s9;s8;s1;s2;s3;s9;s9;s10;s10;s11;s16;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-2.5946,-3.5094,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-.8639,-2.507,0;-1.732,-1.0082,0;-3.4613,-3.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5932,-4.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-.4306,-2.7564,0;-3.0258,-4.76,0;
Duplicates	ChEBI189769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189769.sdf