CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00614_t0 (675)

Formula C₈H₇N₃O₅

MW 225.16

InChIKey PLHJDBGFXBMTGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.3264

PSA 104.7

MR 55.3925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.88971

PM7_Total_Energy_ev -3106.61648

PM7_Electronic_Energy_ev -16345.90101

PM7_Dipole_Debye 5.25636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 234.65

PM7_COSMO_Volue_cubic_ang 232.76

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.7065

PM7_Electronigativity_ev 5.7065

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 4.128837612526943

OPENEYE_Name 3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one

SMILES c1cc(oc1C=NN2C(=O)OCC2)[N+](=O)[O-]

Canonical_SMILES O=C1OCCN1/N=C/c1ccc(o1)[N](=O)O

InChI 1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2

InChI_3D 1S/C8H8N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2,(H,13,14)/b9-5+

AuxInfo 1/0/N:1,2,7,8,6,3,4,5,9,10,11,13,12,14,16,15/E:(13,14)/CRV:11.5/rA:23nCCCCCCCCNNN+O-OOOOHHHHHHH/rB:s1;d1;d2;;s3;;s7;w6;s5s7s9;s4;s11;d5;d11;s3s4;s5s8;s1;s2;s6;s7;s7;s8;s8;/rC:2.8568,-2.4657,0;3.6661,-3.0556,0;3.1698,-1.516,0;4.4787,-2.4701,0;1.3131,.9519,0;2.5829,-.7063,0;;-.3065,.9519,0;1.5883,-.8097,0;1.0014,0,0;5.4289,-2.7819,0;6.174,-2.115,0;2.2646,1.2597,0;5.6339,-3.7607,0;4.1701,-1.5141,0;.5007,1.5426,0;2.3808,-2.6188,0;3.6647,-3.5556,0;2.7868,-.2498,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;

Duplicates DB00614_t0;DB00614_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00614_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00614_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00614_t0.sdf

Formula	C₈H₇N₃O₅
MW	225.16
InChIKey	PLHJDBGFXBMTGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.3264
PSA	104.7
MR	55.3925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.88971
PM7_Total_Energy_ev	-3106.61648
PM7_Electronic_Energy_ev	-16345.90101
PM7_Dipole_Debye	5.25636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	234.65
PM7_COSMO_Volue_cubic_ang	232.76
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.7065
PM7_Electronigativity_ev	5.7065
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	4.128837612526943
OPENEYE_Name	3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one
SMILES	c1cc(oc1C=NN2C(=O)OCC2)[N+](=O)[O-]
Canonical_SMILES	O=C1OCCN1/N=C/c1ccc(o1)[N](=O)O
InChI	1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2
InChI_3D	1S/C8H8N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2,(H,13,14)/b9-5+
AuxInfo	1/0/N:1,2,7,8,6,3,4,5,9,10,11,13,12,14,16,15/E:(13,14)/CRV:11.5/rA:23nCCCCCCCCNNN+O-OOOOHHHHHHH/rB:s1;d1;d2;;s3;;s7;w6;s5s7s9;s4;s11;d5;d11;s3s4;s5s8;s1;s2;s6;s7;s7;s8;s8;/rC:2.8568,-2.4657,0;3.6661,-3.0556,0;3.1698,-1.516,0;4.4787,-2.4701,0;1.3131,.9519,0;2.5829,-.7063,0;;-.3065,.9519,0;1.5883,-.8097,0;1.0014,0,0;5.4289,-2.7819,0;6.174,-2.115,0;2.2646,1.2597,0;5.6339,-3.7607,0;4.1701,-1.5141,0;.5007,1.5426,0;2.3808,-2.6188,0;3.6647,-3.5556,0;2.7868,-.2498,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;
Duplicates	DB00614_t0;DB00614_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00614_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00614_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00614_t0.sdf