CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13730_t0 (11514)

Formula C₉H₈N₄O₆

MW 268.19

InChIKey UIDWQGRXEVDFCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 0.0261

PSA 136.01

MR 67.2873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.72809

PM7_Total_Energy_ev -3724.74548

PM7_Electronic_Energy_ev -21269.01582

PM7_Dipole_Debye 2.83905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -1.919

PM7_COSMO_Area_square_ang 268.69

PM7_COSMO_Volue_cubic_ang 274.07

PM7_Electron_Affinity_ev 1.919

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -5.8905

PM7_Electronigativity_ev 5.8905

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 4.368373442024424

OPENEYE_Name 3-(hydroxymethyl)-1-[(~{E})-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione

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

Canonical_SMILES OCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)[N](=O)O

InChI 1/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2

InChI_3D 1S/C9H9N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2,(H,17,18)/b10-3+

AuxInfo 1/0/N:1,2,7,8,9,3,5,4,6,10,11,12,13,19,15,16,14,17,18/E:(17,18)/CRV:13.5/rA:27nCCCCCCCCCNNNN+O-OOOOOHHHHHHHH/rB:s1;d1;d2;;;s3;s5;;w7;s5s6s9;s6s8s10;s4;s13;d5;d6;d13;s3s4;s9;s1;s2;s7;s8;s8;s9;s9;s19;/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;1.5883,-.8097,0;.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;2.1751,-1.6194,0;.9162,4.4732,0;.4241,5.9844,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.9931,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5677,0;

Duplicates DB13730_t0;DB13730_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13730_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13730_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13730_t0.sdf

Formula	C₉H₈N₄O₆
MW	268.19
InChIKey	UIDWQGRXEVDFCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	0.0261
PSA	136.01
MR	67.2873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.72809
PM7_Total_Energy_ev	-3724.74548
PM7_Electronic_Energy_ev	-21269.01582
PM7_Dipole_Debye	2.83905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-1.919
PM7_COSMO_Area_square_ang	268.69
PM7_COSMO_Volue_cubic_ang	274.07
PM7_Electron_Affinity_ev	1.919
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-5.8905
PM7_Electronigativity_ev	5.8905
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	4.368373442024424
OPENEYE_Name	3-(hydroxymethyl)-1-[(~{E})-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione
SMILES	c1cc(oc1C=NN2C(=O)N(C(=O)C2)CO)[N+](=O)[O-]
Canonical_SMILES	OCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)[N](=O)O
InChI	1/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2
InChI_3D	1S/C9H9N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2,(H,17,18)/b10-3+
AuxInfo	1/0/N:1,2,7,8,9,3,5,4,6,10,11,12,13,19,15,16,14,17,18/E:(17,18)/CRV:13.5/rA:27nCCCCCCCCCNNNN+O-OOOOOHHHHHHHH/rB:s1;d1;d2;;;s3;s5;;w7;s5s6s9;s6s8s10;s4;s13;d5;d6;d13;s3s4;s9;s1;s2;s7;s8;s8;s9;s9;s19;/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;1.5883,-.8097,0;.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;2.1751,-1.6194,0;.9162,4.4732,0;.4241,5.9844,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.9931,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5677,0;
Duplicates	DB13730_t0;DB13730_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13730_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13730_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13730_t0.sdf