CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03533 (3809)

Formula C₄H₆N₄O₂

MW 142.12

InChIKey VPVSTMAPERLKKM-BJFVQBFXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -0.4206

PSA 82.26

MR 45.1588

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.25879

PM7_Total_Energy_ev -1908.18082

PM7_Electronic_Energy_ev -8945.90778

PM7_Dipole_Debye 4.2114

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev 0.59

PM7_COSMO_Area_square_ang 151.2

PM7_COSMO_Volue_cubic_ang 144.18

PM7_Electron_Affinity_ev -0.59

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 10.942

PM7_Global_Hardness_ev 5.471

PM7_Global_Softness_ev 0.18278194114421495

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.36775

PM7_Electrophilicity_ev 2.1773131968561508

OPENEYE_Name 1,3,3~{a},4,6,6~{a}-hexahydroimidazo[4,5-d]imidazole-2,5-dione

SMILES C1(=O)NC2C(N1)NC(=O)N2

Canonical_SMILES O=C1N[C@@H]2[C@H](N1)NC(=O)N2

InChI 1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/f/h5-8H

InChI_3D 1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCNNNNOOHHHHHH/rB:;;s3;s1s3;s2s3;s1s4;s2s4;d1;d2;s3;s4;s5;s6;s7;s8;/rC:;-3.084,.0206,0;-1.5501,-.4949,0;-1.54,.5051,0;-.5952,-.8105,0;-2.5043,-.7942,0;-.5871,.8166,0;-2.4879,.8237,0;1,-.005,0;-4.0839,.0307,0;-1.5539,-.9949,0;-1.5379,1.0051,0;-.4431,-1.2868,0;-2.6636,-1.2681,0;-.4318,1.2919,0;-2.6376,1.3008,0;

Duplicates DB03533

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03533.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03533.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03533.sdf

Formula	C₄H₆N₄O₂
MW	142.12
InChIKey	VPVSTMAPERLKKM-BJFVQBFXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-0.4206
PSA	82.26
MR	45.1588
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.25879
PM7_Total_Energy_ev	-1908.18082
PM7_Electronic_Energy_ev	-8945.90778
PM7_Dipole_Debye	4.2114
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	0.59
PM7_COSMO_Area_square_ang	151.2
PM7_COSMO_Volue_cubic_ang	144.18
PM7_Electron_Affinity_ev	-0.59
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	10.942
PM7_Global_Hardness_ev	5.471
PM7_Global_Softness_ev	0.18278194114421495
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.36775
PM7_Electrophilicity_ev	2.1773131968561508
OPENEYE_Name	1,3,3~{a},4,6,6~{a}-hexahydroimidazo[4,5-d]imidazole-2,5-dione
SMILES	C1(=O)NC2C(N1)NC(=O)N2
Canonical_SMILES	O=C1N[C@@H]2[C@H](N1)NC(=O)N2
InChI	1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/f/h5-8H
InChI_3D	1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCNNNNOOHHHHHH/rB:;;s3;s1s3;s2s3;s1s4;s2s4;d1;d2;s3;s4;s5;s6;s7;s8;/rC:;-3.084,.0206,0;-1.5501,-.4949,0;-1.54,.5051,0;-.5952,-.8105,0;-2.5043,-.7942,0;-.5871,.8166,0;-2.4879,.8237,0;1,-.005,0;-4.0839,.0307,0;-1.5539,-.9949,0;-1.5379,1.0051,0;-.4431,-1.2868,0;-2.6636,-1.2681,0;-.4318,1.2919,0;-2.6376,1.3008,0;
Duplicates	DB03533
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03533.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03533.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03533.sdf