CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17331 (6312)

Formula C₁₄H₁₀NO₃

MW 240.24

InChIKey WXVLIIDDWFGYCV-ZQBALXTKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

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 2.94

logP 2.7101

PSA 66.4

MR 67.6155

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.26069

PM7_Total_Energy_ev -2928.74355

PM7_Electronic_Energy_ev -17809.2358

PM7_Dipole_Debye 9.33828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.567

PM7_LUMO_Energy_ev 2.124

PM7_COSMO_Area_square_ang 257.19

PM7_COSMO_Volue_cubic_ang 274.01

PM7_Electron_Affinity_ev -2.124

PM7_Ionization_Energy_ev 5.567

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -1.7215

PM7_Electronigativity_ev 1.7215

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 0.3853285983617215

OPENEYE_Name 2-benzamidobenzoate

SMILES c1ccc(cc1)C(=O)Nc2ccccc2C(=O)[O-]

Canonical_SMILES O=C(c1ccccc1)Nc1ccccc1C(=O)O

InChI 1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1/fC14H10NO3/h15H/q-1

InChI_3D 1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18/E:(2,3)(6,7)(17,18)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNO-OOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;s12s13;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.866,6.5208,0;.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0233,0;.0015,5.0181,0;0,2.0104,0;-1.7335,5.0181,0;-.866,4.5104,0;0,3.0104,0;-2.601,4.5207,0;-.866,3.5104,0;-2.604,3.5207,0;.866,3.5104,0;-3.4656,5.0232,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.866,7.0208,0;.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.2739,0;.4352,4.7694,0;-1.299,3.2604,0;

Duplicates ChEBI17331

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17331.sdf

Formula	C₁₄H₁₀NO₃
MW	240.24
InChIKey	WXVLIIDDWFGYCV-ZQBALXTKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
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	2.94
logP	2.7101
PSA	66.4
MR	67.6155
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.26069
PM7_Total_Energy_ev	-2928.74355
PM7_Electronic_Energy_ev	-17809.2358
PM7_Dipole_Debye	9.33828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.567
PM7_LUMO_Energy_ev	2.124
PM7_COSMO_Area_square_ang	257.19
PM7_COSMO_Volue_cubic_ang	274.01
PM7_Electron_Affinity_ev	-2.124
PM7_Ionization_Energy_ev	5.567
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-1.7215
PM7_Electronigativity_ev	1.7215
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	0.3853285983617215
OPENEYE_Name	2-benzamidobenzoate
SMILES	c1ccc(cc1)C(=O)Nc2ccccc2C(=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)Nc1ccccc1C(=O)O
InChI	1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1/fC14H10NO3/h15H/q-1
InChI_3D	1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18/E:(2,3)(6,7)(17,18)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNO-OOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;s12s13;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.866,6.5208,0;.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0233,0;.0015,5.0181,0;0,2.0104,0;-1.7335,5.0181,0;-.866,4.5104,0;0,3.0104,0;-2.601,4.5207,0;-.866,3.5104,0;-2.604,3.5207,0;.866,3.5104,0;-3.4656,5.0232,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.866,7.0208,0;.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.2739,0;.4352,4.7694,0;-1.299,3.2604,0;
Duplicates	ChEBI17331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17331.sdf