CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00698_t0 (773)

Formula C₈H₆N₄O₅

MW 238.16

InChIKey NXFQHRVNIOXGAQ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.7548

PSA 124.57

MR 61.2242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.15573

PM7_Total_Energy_ev -3279.65143

PM7_Electronic_Energy_ev -17460.47721

PM7_Dipole_Debye 3.23042

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 242.5

PM7_COSMO_Volue_cubic_ang 241.44

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.873

PM7_Electronigativity_ev 5.873

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 4.343002895995971

OPENEYE_Name 1-[(~{E})-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione

SMILES c1cc(oc1C=NN2C(=O)NC(=O)C2)[N+](=O)[O-]

Canonical_SMILES O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N](=O)O

InChI 1/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/f/h10H

InChI_3D 1S/C8H7N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,15,16)(H,10,13,14)/b9-3+

AuxInfo 1/1/N:1,2,7,8,3,5,4,6,9,10,11,12,14,15,13,16,17/E:(15,16)/F:m/E:m/CRV:12.5/rA:23nCCCCCCCCNNNN+O-OOOOHHHHHH/rB:s1;d1;d2;;;s3;s5;w7;s5s6;s6s8s9;s4;s12;d5;d6;d12;s3s4;s1;s2;s7;s8;s8;s10;/rC:.4407,4.6278,0;.1302,5.5799,0;-.3691,4.0413,0;-.8714,5.5812,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-1.459,6.3904,0;-2.4535,6.2862,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.052,7.3038,0;-1.1812,4.6256,0;.9162,4.4732,0;.4241,5.9844,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates DB00698_t0;DB00698_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00698_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00698_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00698_t0.sdf

Formula	C₈H₆N₄O₅
MW	238.16
InChIKey	NXFQHRVNIOXGAQ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.7548
PSA	124.57
MR	61.2242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.15573
PM7_Total_Energy_ev	-3279.65143
PM7_Electronic_Energy_ev	-17460.47721
PM7_Dipole_Debye	3.23042
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	242.5
PM7_COSMO_Volue_cubic_ang	241.44
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.873
PM7_Electronigativity_ev	5.873
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	4.343002895995971
OPENEYE_Name	1-[(~{E})-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione
SMILES	c1cc(oc1C=NN2C(=O)NC(=O)C2)[N+](=O)[O-]
Canonical_SMILES	O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N](=O)O
InChI	1/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/f/h10H
InChI_3D	1S/C8H7N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,15,16)(H,10,13,14)/b9-3+
AuxInfo	1/1/N:1,2,7,8,3,5,4,6,9,10,11,12,14,15,13,16,17/E:(15,16)/F:m/E:m/CRV:12.5/rA:23nCCCCCCCCNNNN+O-OOOOHHHHHH/rB:s1;d1;d2;;;s3;s5;w7;s5s6;s6s8s9;s4;s12;d5;d6;d12;s3s4;s1;s2;s7;s8;s8;s10;/rC:.4407,4.6278,0;.1302,5.5799,0;-.3691,4.0413,0;-.8714,5.5812,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-1.459,6.3904,0;-2.4535,6.2862,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.052,7.3038,0;-1.1812,4.6256,0;.9162,4.4732,0;.4241,5.9844,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	DB00698_t0;DB00698_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00698_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00698_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00698_t0.sdf