CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07408_t0 (6850)

Formula C₁₁H₇NO₅

MW 233.18

InChIKey XUFDYUSOQQYQRL-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 2.9676

PSA 100.1

MR 58.3448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.72243

PM7_Total_Energy_ev -3103.97846

PM7_Electronic_Energy_ev -17657.43282

PM7_Dipole_Debye 6.24208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 235.97

PM7_COSMO_Volue_cubic_ang 250.95

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -5.6645

PM7_Electronigativity_ev 5.6645

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 3.8747204745803647

OPENEYE_Name 5-(2-nitrophenyl)furan-2-carboxylic acid

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

Canonical_SMILES OC(=O)c1ccc(o1)c1ccccc1[N](=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)/f/h13H

InChI_3D 1S/C11H8NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)(H,15,16)

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:1,2,3,4,5,6,7,8,9,10,11,12,17,14,13,15,16/E:(15,16)/CRV:12.5/rA:24nCCCCCCCCCCCN+O-OOOOHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;s8;s12;d11;d12;s9s10;s11;s1;s2;s3;s4;s5;s6;s17;/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;2.9498,2.3912,0;

Duplicates DB07408_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t0.sdf

Formula	C₁₁H₇NO₅
MW	233.18
InChIKey	XUFDYUSOQQYQRL-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	2.9676
PSA	100.1
MR	58.3448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.72243
PM7_Total_Energy_ev	-3103.97846
PM7_Electronic_Energy_ev	-17657.43282
PM7_Dipole_Debye	6.24208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	235.97
PM7_COSMO_Volue_cubic_ang	250.95
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-5.6645
PM7_Electronigativity_ev	5.6645
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	3.8747204745803647
OPENEYE_Name	5-(2-nitrophenyl)furan-2-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(o1)c1ccccc1[N](=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)/f/h13H
InChI_3D	1S/C11H8NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)(H,15,16)
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:1,2,3,4,5,6,7,8,9,10,11,12,17,14,13,15,16/E:(15,16)/CRV:12.5/rA:24nCCCCCCCCCCCN+O-OOOOHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;s8;s12;d11;d12;s9s10;s11;s1;s2;s3;s4;s5;s6;s17;/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;2.9498,2.3912,0;
Duplicates	DB07408_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07408_t0.sdf