CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07408_t1 (6851)

Formula C₁₁H₆NO₅

MW 232.17

InChIKey XUFDYUSOQQYQRL-GTWDAXJWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.0762

PSA 96.26

MR 59.9253

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.18592

PM7_Total_Energy_ev -3092.15269

PM7_Electronic_Energy_ev -17203.15936

PM7_Dipole_Debye 18.81025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.408

PM7_LUMO_Energy_ev 1.332

PM7_COSMO_Area_square_ang 237.78

PM7_COSMO_Volue_cubic_ang 249.98

PM7_Electron_Affinity_ev -1.332

PM7_Ionization_Energy_ev 5.408

PM7_Energy_Gap_ev 6.74

PM7_Global_Hardness_ev 3.37

PM7_Global_Softness_ev 0.29673590504451036

PM7_Chemical_Potential_ev -2.038

PM7_Electronigativity_ev 2.038

PM7_Back_Donation_Energy_ev -0.8425

PM7_Electrophilicity_ev 0.6162379821958457

OPENEYE_Name 5-(2-nitrophenyl)furan-2-carboxylate

SMILES c1ccc(c(c1)c2ccc(o2)C(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)c1ccc(o1)c1ccccc1N(=O)=O

InChI 1/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)/p-1/fC11H6NO5/q-1

InChI_3D 1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,17,13,15,16/E:(13,14)(15,16)/F:m/E:m/CRV:12.5/rA:23nCCCCCCCCCCCNOOOOO-HHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;s8;d12;d11;d12;s9s10;s11;s1;s2;s3;s4;s5;s6;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.7233,2.9158,0;-.9345,3.8932,0;3.007,.5893,0;.2288,2.6099,0;.5008,1.5426,0;2.4741,2.2373,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;

Duplicates DB07408_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t1.sdf

Formula	C₁₁H₆NO₅
MW	232.17
InChIKey	XUFDYUSOQQYQRL-GTWDAXJWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.0762
PSA	96.26
MR	59.9253
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.18592
PM7_Total_Energy_ev	-3092.15269
PM7_Electronic_Energy_ev	-17203.15936
PM7_Dipole_Debye	18.81025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.408
PM7_LUMO_Energy_ev	1.332
PM7_COSMO_Area_square_ang	237.78
PM7_COSMO_Volue_cubic_ang	249.98
PM7_Electron_Affinity_ev	-1.332
PM7_Ionization_Energy_ev	5.408
PM7_Energy_Gap_ev	6.74
PM7_Global_Hardness_ev	3.37
PM7_Global_Softness_ev	0.29673590504451036
PM7_Chemical_Potential_ev	-2.038
PM7_Electronigativity_ev	2.038
PM7_Back_Donation_Energy_ev	-0.8425
PM7_Electrophilicity_ev	0.6162379821958457
OPENEYE_Name	5-(2-nitrophenyl)furan-2-carboxylate
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)c1ccc(o1)c1ccccc1N(=O)=O
InChI	1/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)/p-1/fC11H6NO5/q-1
InChI_3D	1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,17,13,15,16/E:(13,14)(15,16)/F:m/E:m/CRV:12.5/rA:23nCCCCCCCCCCCNOOOOO-HHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;s8;d12;d11;d12;s9s10;s11;s1;s2;s3;s4;s5;s6;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.7233,2.9158,0;-.9345,3.8932,0;3.007,.5893,0;.2288,2.6099,0;.5008,1.5426,0;2.4741,2.2373,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;
Duplicates	DB07408_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t1.sdf