DB13597_s0_p0 (11365) |
Formula | C6H13N5O |
MW | 171.2 |
InChIKey | KJHOZAZQWVKILO-PZMGLNSINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 25 |
Number_Heavy_Atoms | 12 |
Number_Rings | 1 |
Number_Bonds | 25 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -2.15 |
logP | -0.035 |
PSA | 98.22 |
MR | 49.4285 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 25.80456 |
PM7_Total_Energy_ev | -2136.93876 |
PM7_Electronic_Energy_ev | -12010.60163 |
PM7_Dipole_Debye | 6.75003 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.17 |
PM7_LUMO_Energy_ev | 0.573 |
PM7_COSMO_Area_square_ang | 201.57 |
PM7_COSMO_Volue_cubic_ang | 204.82 |
PM7_Electron_Affinity_ev | -0.573 |
PM7_Ionization_Energy_ev | 9.17 |
PM7_Energy_Gap_ev | 9.743 |
PM7_Global_Hardness_ev | 4.8715 |
PM7_Global_Softness_ev | 0.20527558246946526 |
PM7_Chemical_Potential_ev | -4.2985 |
PM7_Electronigativity_ev | 4.2985 |
PM7_Back_Donation_Energy_ev | -1.217875 |
PM7_Electrophilicity_ev | 1.8964489633583086 |
OPENEYE_Name | ~{N}-carbamimidoylmorpholine-4-carboxamidine |
SMILES | C(=N)(N1CCOCC1)NC(=N)N |
Canonical_SMILES | N=C(N1CCOCC1)NC(=N)N |
InChI | 1/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)/f/h7,9-10H,8H2 |
InChI_3D | 1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) |
AuxInfo | 1/1/N:3,4,5,6,2,1,8,10,7,11,9,12/E:(1,2)(3,4)(7,8)/F:m/E:(1,2)(3,4)/rA:25nCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;;s3;s4;w1;w2;s1s3s4;s2;s1s2;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;/rC:.8675,-1.4975,0;.0015,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-1.9975,0;.8675,-3.4975,0;.8675,-.4975,0;-.8645,-3.4975,0;.0015,-1.9975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7335,-2.4975,0;.8675,-3.9975,0;-1.2976,-3.2475,0;-.8645,-3.9975,0;-.4315,-1.7475,0; |
Duplicates | DB13597_s0_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p0.sdf |