CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16861 (13158)

Formula C₂H₄N₄O₂

MW 116.08

InChIKey XOZUGNYVDXMRKW-SBGUCSDWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP 0.9966

PSA 110.9

MR 23.1768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.5608

PM7_Total_Energy_ev -1633.62488

PM7_Electronic_Energy_ev -6170.29229

PM7_Dipole_Debye 0.00078

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev -2.165

PM7_COSMO_Area_square_ang 139.56

PM7_COSMO_Volue_cubic_ang 121.94

PM7_Electron_Affinity_ev 2.165

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -6.2565

PM7_Electronigativity_ev 6.2565

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 4.783550317731883

OPENEYE_Name (~{E})-carbamoyliminourea

SMILES C(=O)(N=NC(=O)N)N

Canonical_SMILES NC(=O)/N=N/C(=O)N

InChI 1/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/f/h3-4H2

InChI_3D 1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+

AuxInfo 1/1/N:1,2,5,6,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/gE:(1,2)/F:m/E:m/rA:12nCCNNNNOOHHHH/rB:;s1;s2w3;s1;s2;d1;d2;s5;s5;s6;s6;/rC:;-.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;0,-3.4641,0;1,0,0;-1.5,-2.5981,0;-.25,1.299,0;-1,.866,0;.5,-3.4641,0;-.25,-3.8971,0;

Duplicates DB16861

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16861.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16861.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16861.sdf

Formula	C₂H₄N₄O₂
MW	116.08
InChIKey	XOZUGNYVDXMRKW-SBGUCSDWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	0.9966
PSA	110.9
MR	23.1768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.5608
PM7_Total_Energy_ev	-1633.62488
PM7_Electronic_Energy_ev	-6170.29229
PM7_Dipole_Debye	0.00078
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	-2.165
PM7_COSMO_Area_square_ang	139.56
PM7_COSMO_Volue_cubic_ang	121.94
PM7_Electron_Affinity_ev	2.165
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-6.2565
PM7_Electronigativity_ev	6.2565
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	4.783550317731883
OPENEYE_Name	(~{E})-carbamoyliminourea
SMILES	C(=O)(N=NC(=O)N)N
Canonical_SMILES	NC(=O)/N=N/C(=O)N
InChI	1/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/f/h3-4H2
InChI_3D	1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
AuxInfo	1/1/N:1,2,5,6,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/gE:(1,2)/F:m/E:m/rA:12nCCNNNNOOHHHH/rB:;s1;s2w3;s1;s2;d1;d2;s5;s5;s6;s6;/rC:;-.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;0,-3.4641,0;1,0,0;-1.5,-2.5981,0;-.25,1.299,0;-1,.866,0;.5,-3.4641,0;-.25,-3.8971,0;
Duplicates	DB16861
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16861.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16861.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16861.sdf