CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13522 (11283)

Formula C₈H₁₄N₄O₂

MW 198.22

InChIKey XIUUSFJTJXFNGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.6154

PSA 47.1

MR 64.764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.1442

PM7_Total_Energy_ev -2507.15567

PM7_Electronic_Energy_ev -15668.33349

PM7_Dipole_Debye 4.2347

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 0.65

PM7_COSMO_Area_square_ang 216.92

PM7_COSMO_Volue_cubic_ang 234.79

PM7_Electron_Affinity_ev -0.65

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 9.972

PM7_Global_Hardness_ev 4.986

PM7_Global_Softness_ev 0.20056157240272765

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.2465

PM7_Electrophilicity_ev 1.8853686321700762

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

SMILES C1(=O)N(C2C(N1C)N(C(=O)N2C)C)C

Canonical_SMILES CN1C(=O)N([C@H]2[C@@H]1N(C)C(=O)N2C)C

InChI 1/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3

InChI_3D 1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3/t5-,6+

AuxInfo 1/0/N:5,6,7,8,3,4,1,2,9,10,11,12,13,14/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:28nCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;s3;;;;;s1s3s5;s2s3s6;s1s4s7;s2s4s8;d1;d2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-3.084,.0206,0;-1.5501,-.4949,0;-1.54,.5051,0;-.291,-1.7631,0;-2.8229,-1.7421,0;-.2766,1.7672,0;-2.7873,1.7778,0;-.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;-.7673,-1.9152,0;.1853,-1.611,0;-.1389,-2.2394,0;-2.3489,-1.9014,0;-3.2968,-1.5828,0;-2.9822,-2.216,0;-.7518,1.9224,0;.1987,1.6119,0;-.1213,2.2424,0;-2.3102,1.9275,0;-3.2643,1.6282,0;-2.9369,2.2549,0;

Duplicates DB13522

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13522.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13522.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13522.sdf

Formula	C₈H₁₄N₄O₂
MW	198.22
InChIKey	XIUUSFJTJXFNGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.6154
PSA	47.1
MR	64.764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.1442
PM7_Total_Energy_ev	-2507.15567
PM7_Electronic_Energy_ev	-15668.33349
PM7_Dipole_Debye	4.2347
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	0.65
PM7_COSMO_Area_square_ang	216.92
PM7_COSMO_Volue_cubic_ang	234.79
PM7_Electron_Affinity_ev	-0.65
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	9.972
PM7_Global_Hardness_ev	4.986
PM7_Global_Softness_ev	0.20056157240272765
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.2465
PM7_Electrophilicity_ev	1.8853686321700762
OPENEYE_Name	1,3,4,6-tetramethyl-3~{a},6~{a}-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILES	C1(=O)N(C2C(N1C)N(C(=O)N2C)C)C
Canonical_SMILES	CN1C(=O)N([C@H]2[C@@H]1N(C)C(=O)N2C)C
InChI	1/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3
InChI_3D	1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3/t5-,6+
AuxInfo	1/0/N:5,6,7,8,3,4,1,2,9,10,11,12,13,14/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:28nCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;s3;;;;;s1s3s5;s2s3s6;s1s4s7;s2s4s8;d1;d2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-3.084,.0206,0;-1.5501,-.4949,0;-1.54,.5051,0;-.291,-1.7631,0;-2.8229,-1.7421,0;-.2766,1.7672,0;-2.7873,1.7778,0;-.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;-.7673,-1.9152,0;.1853,-1.611,0;-.1389,-2.2394,0;-2.3489,-1.9014,0;-3.2968,-1.5828,0;-2.9822,-2.216,0;-.7518,1.9224,0;.1987,1.6119,0;-.1213,2.2424,0;-2.3102,1.9275,0;-3.2643,1.6282,0;-2.9369,2.2549,0;
Duplicates	DB13522
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13522.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13522.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13522.sdf