CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI606565 (108800)

Formula C₉H₈NO₃

MW 178.17

InChIKey QIAFMBKCNZACKA-DWDOKIAGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 0.8919

PSA 66.4

MR 46.017

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.55022

PM7_Total_Energy_ev -2287.7462

PM7_Electronic_Energy_ev -11357.57694

PM7_Dipole_Debye 15.49094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.179

PM7_LUMO_Energy_ev 2.115

PM7_COSMO_Area_square_ang 206.65

PM7_COSMO_Volue_cubic_ang 205.93

PM7_Electron_Affinity_ev -2.115

PM7_Ionization_Energy_ev 5.179

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -1.532

PM7_Electronigativity_ev 1.532

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 0.3217746092678914

OPENEYE_Name 2-benzamidoacetate

SMILES c1ccc(cc1)C(=O)NCC(=O)[O-]

Canonical_SMILES O=C(c1ccccc1)NCC(=O)O

InChI 1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1/fC9H8NO3/h10H/q-1

InChI_3D 1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,8,7,10,11,13,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:21nCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s9;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,3.5104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;

Duplicates ChEBI606565

mol2_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606565.sdf

Formula	C₉H₈NO₃
MW	178.17
InChIKey	QIAFMBKCNZACKA-DWDOKIAGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	0.8919
PSA	66.4
MR	46.017
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.55022
PM7_Total_Energy_ev	-2287.7462
PM7_Electronic_Energy_ev	-11357.57694
PM7_Dipole_Debye	15.49094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.179
PM7_LUMO_Energy_ev	2.115
PM7_COSMO_Area_square_ang	206.65
PM7_COSMO_Volue_cubic_ang	205.93
PM7_Electron_Affinity_ev	-2.115
PM7_Ionization_Energy_ev	5.179
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-1.532
PM7_Electronigativity_ev	1.532
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	0.3217746092678914
OPENEYE_Name	2-benzamidoacetate
SMILES	c1ccc(cc1)C(=O)NCC(=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)NCC(=O)O
InChI	1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1/fC9H8NO3/h10H/q-1
InChI_3D	1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,8,7,10,11,13,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:21nCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s9;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,3.5104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;
Duplicates	ChEBI606565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000606500-0000606749/ChEBI606565.sdf