CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42603_t0 (13150)

Formula C₈H₅N₃O₅

MW 223.14

InChIKey OEJYWOUVKXLNIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.2393

PSA 110.3

MR 51.9095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.45602

PM7_Total_Energy_ev -3078.86028

PM7_Electronic_Energy_ev -15854.24887

PM7_Dipole_Debye 6.58189

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.966

PM7_COSMO_Area_square_ang 227.51

PM7_COSMO_Volue_cubic_ang 225.02

PM7_Electron_Affinity_ev 1.966

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -5.7655

PM7_Electronigativity_ev 5.7655

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 4.374390084221608

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

SMILES c1cc(oc1C=Nn2ccoc2=O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(o1)/C=N/n1ccoc1=O

InChI 1/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H

InChI_3D 1S/C8H6N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H,(H,13,14)/b9-5+

AuxInfo 1/0/N:1,2,5,6,8,3,4,7,9,10,11,13,12,14,16,15/E:(13,14)/CRV:11.5/rA:21nCCCCCCCCNNN+O-OOOOHHHHH/rB:s1;d1;d2;;d5;;s3;w8;s5s7s9;s4;s11;d7;d11;s3s4;s6s7;s1;s2;s5;s6;s8;/rC:2.8568,-2.4657,0;3.6661,-3.0556,0;3.1698,-1.516,0;4.4787,-2.4701,0;;-.3065,.9519,0;1.3131,.9519,0;2.5829,-.7063,0;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;-.2944,-.4041,0;-.7821,1.1062,0;2.7868,-.2498,0;

Duplicates ChEBI42603_t0;ChEBI42603_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42603_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42603_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42603_t0.sdf

Formula	C₈H₅N₃O₅
MW	223.14
InChIKey	OEJYWOUVKXLNIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.2393
PSA	110.3
MR	51.9095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.45602
PM7_Total_Energy_ev	-3078.86028
PM7_Electronic_Energy_ev	-15854.24887
PM7_Dipole_Debye	6.58189
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.966
PM7_COSMO_Area_square_ang	227.51
PM7_COSMO_Volue_cubic_ang	225.02
PM7_Electron_Affinity_ev	1.966
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-5.7655
PM7_Electronigativity_ev	5.7655
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	4.374390084221608
OPENEYE_Name	3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazol-2-one
SMILES	c1cc(oc1C=Nn2ccoc2=O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(o1)/C=N/n1ccoc1=O
InChI	1/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H
InChI_3D	1S/C8H6N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H,(H,13,14)/b9-5+
AuxInfo	1/0/N:1,2,5,6,8,3,4,7,9,10,11,13,12,14,16,15/E:(13,14)/CRV:11.5/rA:21nCCCCCCCCNNN+O-OOOOHHHHH/rB:s1;d1;d2;;d5;;s3;w8;s5s7s9;s4;s11;d7;d11;s3s4;s6s7;s1;s2;s5;s6;s8;/rC:2.8568,-2.4657,0;3.6661,-3.0556,0;3.1698,-1.516,0;4.4787,-2.4701,0;;-.3065,.9519,0;1.3131,.9519,0;2.5829,-.7063,0;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;-.2944,-.4041,0;-.7821,1.1062,0;2.7868,-.2498,0;
Duplicates	ChEBI42603_t0;ChEBI42603_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42603_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42603_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42603_t0.sdf