CompChem-Database: details for selected entry

CHEMBL100232_p0 (252)

FormulaC12H21NO7P2S
MW385.31
InChIKeyYXGOWAGLIOCSAL-IMYFCDRWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms23
Number_Rings1
Number_Bonds44
Rotat_Bonds15
Unbranched_Chain7
Chiral_Centers0
ONatoms8
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors4
Lipinski_HB_Donors6
Lipinski_HB_Acceptors8
Lipinski_Violations1
XLogP30
XLogP2.97
logP1.5409
PSA192.24
MR88.1737
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-363.71836
PM7_Total_Energy_ev-4542.38963
PM7_Electronic_Energy_ev-29833.63976
PM7_Dipole_Debye4.5572
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.578
PM7_LUMO_Energy_ev-0.389
PM7_COSMO_Area_square_ang374.07
PM7_COSMO_Volue_cubic_ang420.54
PM7_Electron_Affinity_ev0.389
PM7_Ionization_Energy_ev8.578
PM7_Energy_Gap_ev8.189
PM7_Global_Hardness_ev4.0945
PM7_Global_Softness_ev0.24423006472096714
PM7_Chemical_Potential_ev-4.4835
PM7_Electronigativity_ev4.4835
PM7_Back_Donation_Energy_ev-1.023625
PM7_Electrophilicity_ev2.4547285688118206
OPENEYE_Name[1-hydroxy-3-(3-phenylsulfanylpropylamino)-1-phosphono-propyl]phosphonic acid
SMILESc1ccc(cc1)SCCCNCCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILESOP(=O)(C(P(=O)(O)O)(CCNCCCSc1ccccc1)O)O
InChI1/C12H21NO7P2S/c14-12(21(15,16)17,22(18,19)20)7-9-13-8-4-10-23-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)/f/h15-16,18-19H
InChI_3D1S/C12H21NO7P2S/c14-12(21(15,16)17,22(18,19)20)7-9-13-8-4-10-23-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)
AuxInfo1/1/N:1,2,3,7,4,5,8,9,10,11,6,12,13,16,14,17,18,15,19,20,21,22,23/E:(2,3)(5,6)(15,16,17,18,19,20)(21,22)/gE:(1,2)/F:1,2,3,7,4,5,8,9,10,11,6,12,13,16,17,18,14,19,20,15,21,22,23/E:(2,3)(5,6)(15,16,18,19)(17,20)(21,22)/rA:44nCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;s9s10;;;s12;;;;;s12d14s17s18;s12d15s19s20;s6s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-5.1962,4.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;-.866,3.5104,0;-6.0622,3.5104,0;-3.4641,5.0104,0;-7.4282,3.8764,0;-7.4282,3.8764,0;-5.5622,2.6444,0;-5.6962,4.8764,0;-7.0622,5.2425,0;-6.4282,2.1444,0;-7.7942,2.5104,0;-6.5622,4.3764,0;-6.9282,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.9462,3.5774,0;-5.4462,4.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-3.4641,5.5104,0;-5.0622,2.6444,0;-5.6962,5.3764,0;-7.5622,5.2425,0;-6.6782,1.7114,0;-8.2272,2.7604,0;
DuplicatesCHEMBL100232_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.sdf