CompChem-Database: details for selected entry

CHEMBL100183_p7 (204)

FormulaC10H21N3O2
MW215.29
InChIKeyIVWOENCQSRQYBB-GVCAYVGTNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms36
Number_Heavy_Atoms15
Number_Rings1
Number_Bonds36
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers3
ONatoms5
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors6
OpenEye_HB_Acceptors1
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP-0.74
logP0.2302
PSA103.81
MR60.6752
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol260.73221
PM7_Total_Energy_ev-2646.14958
PM7_Electronic_Energy_ev-17301.8497
PM7_Dipole_Debye10.6539
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.262
PM7_LUMO_Energy_ev-6.944
PM7_COSMO_Area_square_ang262.54
PM7_COSMO_Volue_cubic_ang279.45
PM7_Electron_Affinity_ev6.944
PM7_Ionization_Energy_ev17.262
PM7_Energy_Gap_ev10.318
PM7_Global_Hardness_ev5.159
PM7_Global_Softness_ev0.1938360147315371
PM7_Chemical_Potential_ev-12.103
PM7_Electronigativity_ev12.103
PM7_Back_Donation_Energy_ev-1.28975
PM7_Electrophilicity_ev14.196802578018996
OPENEYE_Name(~{Z})-1-aminoethylidene-[(1~{S},3~{S})-3-[(1~{S})-1-azaniumyl-2-methoxy-2-oxo-ethyl]cyclopentyl]ammonium
SMILESC(=[NH+]C1CCC(C1)C(C(=O)OC)[NH3+])(C)N
Canonical_SMILESCOC(=O)[C@H]([C@H]1CC[C@@H](C1)/[NH]=C(N)/C)[NH3+]
InChI1/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/p+2/fC10H21N3O2/h12-13H,11H2/q+2
InChI_3D1S/C10H20N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9,13H,3-5,11-12H2,1-2H3/p+1/b13-6-/t7-,8-,9-/m0/s1
AuxInfo1/1/N:8,9,3,4,5,1,6,7,10,2,12,13,11,14,15/F:m/rA:36cCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1;;s2s6;w1s7;s1;s10;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s11;s13;/rC:-3.7157,.8294,0;2.0537,1.9657,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-3.6105,1.8239,0;2.9183,.4648,0;1.1882,2.4666,0;-2.9071,.2411,0;-4.6295,.4232,0;1.6891,3.3321,0;2.9203,2.4648,0;2.0527,.9657,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-3.1133,1.7713,0;-4.1078,1.8764,0;-3.558,2.3211,0;2.6678,.0321,0;3.1687,.8976,0;3.351,.2144,0;.7555,2.717,0;-4.6821,-.074,0;-5.0338,.7174,0;2.1219,3.0816,0;1.2563,3.5825,0;-2.9596,-.2561,0;1.9395,3.7648,0;
DuplicatesCHEMBL100183_p7;CHEMBL100505_p7;CHEMBL101445_p7;CHEMBL319093_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.sdf