CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16803 (5910)

Formula C₉H₈NO₃

MW 178.17

InChIKey QSACCXVHEVWNMX-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 4

Unbranched_Chain 1

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 1.38

logP 1.4162

PSA 66.4

MR 47.714

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.33989

PM7_Total_Energy_ev -2288.19945

PM7_Electronic_Energy_ev -11761.96604

PM7_Dipole_Debye 6.64437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.46

PM7_LUMO_Energy_ev 3.219

PM7_COSMO_Area_square_ang 200.2

PM7_COSMO_Volue_cubic_ang 202.89

PM7_Electron_Affinity_ev -3.219

PM7_Ionization_Energy_ev 5.46

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -1.1205

PM7_Electronigativity_ev 1.1205

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 0.14466185620463187

OPENEYE_Name 2-acetamidobenzoate

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

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

InChI 1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1/fC9H8NO3/h10H/q-1

InChI_3D 1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

AuxInfo 1/1/N:9,1,2,3,4,8,5,6,7,10,13,11,12/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;s7;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;/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;-1.7321,3.0104,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;

Duplicates ChEBI16803

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16803.sdf

Formula	C₉H₈NO₃
MW	178.17
InChIKey	QSACCXVHEVWNMX-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	4
Unbranched_Chain	1
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	1.38
logP	1.4162
PSA	66.4
MR	47.714
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.33989
PM7_Total_Energy_ev	-2288.19945
PM7_Electronic_Energy_ev	-11761.96604
PM7_Dipole_Debye	6.64437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.46
PM7_LUMO_Energy_ev	3.219
PM7_COSMO_Area_square_ang	200.2
PM7_COSMO_Volue_cubic_ang	202.89
PM7_Electron_Affinity_ev	-3.219
PM7_Ionization_Energy_ev	5.46
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-1.1205
PM7_Electronigativity_ev	1.1205
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	0.14466185620463187
OPENEYE_Name	2-acetamidobenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccccc1C(=O)O
InChI	1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1/fC9H8NO3/h10H/q-1
InChI_3D	1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
AuxInfo	1/1/N:9,1,2,3,4,8,5,6,7,10,13,11,12/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;s7;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;/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;-1.7321,3.0104,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;
Duplicates	ChEBI16803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16803.sdf