CompChem-Database: details for selected entry

DB13597_s0_p0 (11365)

FormulaC6H13N5O
MW171.2
InChIKeyKJHOZAZQWVKILO-PZMGLNSINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms25
Number_Heavy_Atoms12
Number_Rings1
Number_Bonds25
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors5
OpenEye_HB_Acceptors3
Lipinski_HB_Donors4
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP-2.15
logP-0.035
PSA98.22
MR49.4285
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol25.80456
PM7_Total_Energy_ev-2136.93876
PM7_Electronic_Energy_ev-12010.60163
PM7_Dipole_Debye6.75003
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.17
PM7_LUMO_Energy_ev0.573
PM7_COSMO_Area_square_ang201.57
PM7_COSMO_Volue_cubic_ang204.82
PM7_Electron_Affinity_ev-0.573
PM7_Ionization_Energy_ev9.17
PM7_Energy_Gap_ev9.743
PM7_Global_Hardness_ev4.8715
PM7_Global_Softness_ev0.20527558246946526
PM7_Chemical_Potential_ev-4.2985
PM7_Electronigativity_ev4.2985
PM7_Back_Donation_Energy_ev-1.217875
PM7_Electrophilicity_ev1.8964489633583086
OPENEYE_Name~{N}-carbamimidoylmorpholine-4-carboxamidine
SMILESC(=N)(N1CCOCC1)NC(=N)N
Canonical_SMILESN=C(N1CCOCC1)NC(=N)N
InChI1/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_3D1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)
AuxInfo1/1/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;
DuplicatesDB13597_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