CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08570_t1 (8184)

Formula C₉H₇N₂O₆

MW 239.16

InChIKey JIDRTCHFBHJIDG-JCEHFCLQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.5532

PSA 132.45

MR 58.559

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.01873

PM7_Total_Energy_ev -3343.5914

PM7_Electronic_Energy_ev -18634.58177

PM7_Dipole_Debye 17.44182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.529

PM7_LUMO_Energy_ev 1.287

PM7_COSMO_Area_square_ang 234.25

PM7_COSMO_Volue_cubic_ang 241.99

PM7_Electron_Affinity_ev -1.287

PM7_Ionization_Energy_ev 5.529

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -2.121

PM7_Electronigativity_ev 2.121

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 0.660011883802817

OPENEYE_Name 4-acetamido-3-hydroxy-5-nitro-benzoate

SMILES c1c(cc(c(c1N(=O)=O)NC(=O)C)O)C(=O)[O-]

Canonical_SMILES CC(=O)Nc1c(O)cc(cc1N(=O)=O)C(=O)O

InChI 1/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)/p-1/fC9H7N2O6/h10H/q-1

InChI_3D 1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)

AuxInfo 1/1/N:9,1,2,8,3,5,6,4,7,10,11,14,16,13,17,12,15/E:(14,15)(16,17)/F:m/E:m/CRV:11.5/rA:24nCCCCCCCCCNNOOOOOO-HHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s8;s4s8;s5;d11;d7;d8;d11;s6;s7;s1;s2;s9;s9;s9;s10;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.6054,3.4976,0;1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5995,.495,0;.8734,3.5027,0;1.7313,-1.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.3567,3.9313,0;3.0392,3.7463,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB08570_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t1.sdf

Formula	C₉H₇N₂O₆
MW	239.16
InChIKey	JIDRTCHFBHJIDG-JCEHFCLQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.5532
PSA	132.45
MR	58.559
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.01873
PM7_Total_Energy_ev	-3343.5914
PM7_Electronic_Energy_ev	-18634.58177
PM7_Dipole_Debye	17.44182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.529
PM7_LUMO_Energy_ev	1.287
PM7_COSMO_Area_square_ang	234.25
PM7_COSMO_Volue_cubic_ang	241.99
PM7_Electron_Affinity_ev	-1.287
PM7_Ionization_Energy_ev	5.529
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-2.121
PM7_Electronigativity_ev	2.121
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	0.660011883802817
OPENEYE_Name	4-acetamido-3-hydroxy-5-nitro-benzoate
SMILES	c1c(cc(c(c1N(=O)=O)NC(=O)C)O)C(=O)[O-]
Canonical_SMILES	CC(=O)Nc1c(O)cc(cc1N(=O)=O)C(=O)O
InChI	1/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)/p-1/fC9H7N2O6/h10H/q-1
InChI_3D	1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)
AuxInfo	1/1/N:9,1,2,8,3,5,6,4,7,10,11,14,16,13,17,12,15/E:(14,15)(16,17)/F:m/E:m/CRV:11.5/rA:24nCCCCCCCCCNNOOOOOO-HHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s8;s4s8;s5;d11;d7;d8;d11;s6;s7;s1;s2;s9;s9;s9;s10;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.6054,3.4976,0;1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5995,.495,0;.8734,3.5027,0;1.7313,-1.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.3567,3.9313,0;3.0392,3.7463,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB08570_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t1.sdf