CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31204_m1 (9194)

Formula C₉H₉N₂O₃

MW 193.18

InChIKey HSMNQINEKMPTIC-HWLALXFRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.0553

PSA 92.42

MR 50.4214

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.51077

PM7_Total_Energy_ev -2487.67472

PM7_Electronic_Energy_ev -12852.7283

PM7_Dipole_Debye 19.02203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.108

PM7_LUMO_Energy_ev 2.404

PM7_COSMO_Area_square_ang 220.59

PM7_COSMO_Volue_cubic_ang 221.69

PM7_Electron_Affinity_ev -2.404

PM7_Ionization_Energy_ev 5.108

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -1.352

PM7_Electronigativity_ev 1.352

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 0.24333120340788073

OPENEYE_Name 2-[(4-aminobenzoyl)amino]acetate

SMILES c1cc(ccc1C(=O)NCC(=O)[O-])N

Canonical_SMILES O=C(c1ccc(cc1)N)NCC(=O)O

InChI 1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1/fC9H9N2O3/h11H/q-1

InChI_3D 1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,10,11,12,14,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:23nCCCCCCCCCNNO-OOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6;s7s9;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;/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;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;

Duplicates ChEBI31204_m1;ChEBI64703

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31204_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31204_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31204_m1.sdf

Formula	C₉H₉N₂O₃
MW	193.18
InChIKey	HSMNQINEKMPTIC-HWLALXFRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.0553
PSA	92.42
MR	50.4214
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.51077
PM7_Total_Energy_ev	-2487.67472
PM7_Electronic_Energy_ev	-12852.7283
PM7_Dipole_Debye	19.02203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.108
PM7_LUMO_Energy_ev	2.404
PM7_COSMO_Area_square_ang	220.59
PM7_COSMO_Volue_cubic_ang	221.69
PM7_Electron_Affinity_ev	-2.404
PM7_Ionization_Energy_ev	5.108
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-1.352
PM7_Electronigativity_ev	1.352
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	0.24333120340788073
OPENEYE_Name	2-[(4-aminobenzoyl)amino]acetate
SMILES	c1cc(ccc1C(=O)NCC(=O)[O-])N
Canonical_SMILES	O=C(c1ccc(cc1)N)NCC(=O)O
InChI	1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1/fC9H9N2O3/h11H/q-1
InChI_3D	1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,10,11,12,14,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:23nCCCCCCCCCNNO-OOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6;s7s9;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;/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;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;
Duplicates	ChEBI31204_m1;ChEBI64703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31204_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31204_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31204_m1.sdf