CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16872 (5968)

Formula C₁₀H₇NO₅

MW 221.17

InChIKey ZDSSCYCDBASEJQ-CUNJJERNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 0.871

PSA 103.7

MR 54.2928

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.94775

PM7_Total_Energy_ev -2987.78294

PM7_Electronic_Energy_ev -15898.83116

PM7_Dipole_Debye 12.59549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.484

PM7_LUMO_Energy_ev 5.527

PM7_COSMO_Area_square_ang 231.66

PM7_COSMO_Volue_cubic_ang 238.82

PM7_Electron_Affinity_ev -5.527

PM7_Ionization_Energy_ev 2.484

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev 1.5215

PM7_Electronigativity_ev -1.5215

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 0.2889729434527525

OPENEYE_Name 2-[(2-carboxylatoacetyl)amino]benzoate

SMILES c1ccc(c(c1)C(=O)[O-])NC(=O)CC(=O)[O-]

Canonical_SMILES OC(=O)CC(=O)Nc1ccccc1C(=O)O

InChI 1/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2/fC10H7NO5/h11H/q-2

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

AuxInfo 1/1/N:1,2,3,4,10,5,6,8,9,7,11,15,13,16,12,14/E:(13,14)(15,16)/F:m/E:m/rA:23nCCCCCCCCCCNO-O-OOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6s8;s7;s9;d7;d8;d9;s1;s2;s3;s4;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-.866,5.5104,0;-.866,4.5104,0;0,3.0104,0;1.7379,3.0001,0;-1.7321,6.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;

Duplicates ChEBI16872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16872.sdf

Formula	C₁₀H₇NO₅
MW	221.17
InChIKey	ZDSSCYCDBASEJQ-CUNJJERNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	0.871
PSA	103.7
MR	54.2928
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.94775
PM7_Total_Energy_ev	-2987.78294
PM7_Electronic_Energy_ev	-15898.83116
PM7_Dipole_Debye	12.59549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.484
PM7_LUMO_Energy_ev	5.527
PM7_COSMO_Area_square_ang	231.66
PM7_COSMO_Volue_cubic_ang	238.82
PM7_Electron_Affinity_ev	-5.527
PM7_Ionization_Energy_ev	2.484
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	1.5215
PM7_Electronigativity_ev	-1.5215
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	0.2889729434527525
OPENEYE_Name	2-[(2-carboxylatoacetyl)amino]benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])NC(=O)CC(=O)[O-]
Canonical_SMILES	OC(=O)CC(=O)Nc1ccccc1C(=O)O
InChI	1/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2/fC10H7NO5/h11H/q-2
InChI_3D	1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,10,5,6,8,9,7,11,15,13,16,12,14/E:(13,14)(15,16)/F:m/E:m/rA:23nCCCCCCCCCCNO-O-OOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6s8;s7;s9;d7;d8;d9;s1;s2;s3;s4;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-.866,5.5104,0;-.866,4.5104,0;0,3.0104,0;1.7379,3.0001,0;-1.7321,6.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;
Duplicates	ChEBI16872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16872.sdf