CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111082_t1 (12025)

Formula C₉H₇N₂O₅

MW 223.16

InChIKey BRQIMWBIZLRLSV-QXFSXGJGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.8476

PSA 112.22

MR 56.536

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.90123

PM7_Total_Energy_ev -3048.49063

PM7_Electronic_Energy_ev -16403.77718

PM7_Dipole_Debye 16.3287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.453

PM7_LUMO_Energy_ev 1.489

PM7_COSMO_Area_square_ang 228.28

PM7_COSMO_Volue_cubic_ang 234.71

PM7_Electron_Affinity_ev -1.489

PM7_Ionization_Energy_ev 5.453

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -1.982

PM7_Electronigativity_ev 1.982

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 0.5658778450014406

OPENEYE_Name 4-acetamido-3-nitro-benzoate

SMILES c1cc(c(cc1C(=O)[O-])N(=O)=O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1N(=O)=O)C(=O)O

InChI 1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1/fC9H7N2O5/h10H/q-1

InChI_3D 1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

AuxInfo 1/1/N:9,1,2,3,8,4,5,6,7,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/CRV:11.5/rA:23nCCCCCCCCCNNOOOOO-HHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s5s8;s6;d11;d7;d8;d11;s7;s1;s2;s3;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;-1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;-2.5966,.4976,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.7365,2.5001,0;

Duplicates CHEMBL111082_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t1.sdf

Formula	C₉H₇N₂O₅
MW	223.16
InChIKey	BRQIMWBIZLRLSV-QXFSXGJGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.8476
PSA	112.22
MR	56.536
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.90123
PM7_Total_Energy_ev	-3048.49063
PM7_Electronic_Energy_ev	-16403.77718
PM7_Dipole_Debye	16.3287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.453
PM7_LUMO_Energy_ev	1.489
PM7_COSMO_Area_square_ang	228.28
PM7_COSMO_Volue_cubic_ang	234.71
PM7_Electron_Affinity_ev	-1.489
PM7_Ionization_Energy_ev	5.453
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-1.982
PM7_Electronigativity_ev	1.982
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	0.5658778450014406
OPENEYE_Name	4-acetamido-3-nitro-benzoate
SMILES	c1cc(c(cc1C(=O)[O-])N(=O)=O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1N(=O)=O)C(=O)O
InChI	1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1/fC9H7N2O5/h10H/q-1
InChI_3D	1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,8,4,5,6,7,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/CRV:11.5/rA:23nCCCCCCCCCNNOOOOO-HHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s5s8;s6;d11;d7;d8;d11;s7;s1;s2;s3;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;-1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;-2.5966,.4976,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.7365,2.5001,0;
Duplicates	CHEMBL111082_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t1.sdf