CompChem-Database: details for selected entry

DB11858_p7 (9579)

FormulaC25H39N2O6S
MW495.65
InChIKeyYEESKJGWJFYOOK-JQNPZMQKNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms75
Number_Heavy_Atoms34
Number_Rings0
Number_Bonds74
Rotat_Bonds24
Unbranched_Chain14
Chiral_Centers3
ONatoms8
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP1.32
logP3.1014
PSA176.87
MR139.656
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-307.86213
PM7_Total_Energy_ev-5920.87215
PM7_Electronic_Energy_ev-57568.93139
PM7_Dipole_Debye21.17446
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.721
PM7_LUMO_Energy_ev1.191
PM7_COSMO_Area_square_ang489.3
PM7_COSMO_Volue_cubic_ang639.34
PM7_Electron_Affinity_ev-1.191
PM7_Ionization_Energy_ev5.721
PM7_Energy_Gap_ev6.912
PM7_Global_Hardness_ev3.456
PM7_Global_Softness_ev0.28935185185185186
PM7_Chemical_Potential_ev-2.265
PM7_Electronigativity_ev2.265
PM7_Back_Donation_Energy_ev-0.864
PM7_Electrophilicity_ev0.7422200520833333
OPENEYE_Name(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azaniumyl-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoate
SMILESC(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])[NH3+])C=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)[NH3+]
InChI1/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/fC25H39N2O6S/h26-27H/q-1
InChI_3D1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p+1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
AuxInfo1/1/N:12,17,20,18,14,8,7,13,5,3,1,2,4,19,21,6,15,16,22,24,25,23,10,11,9,26,27,33,29,31,30,32,28,34/E:(29,30)(31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;s5s7;s8;s10;s11;s12;s14;s15;s17s18;s19;;s6;s9s22;s21s23;s24;s9s16;d9;d10;d11;s10;s11;s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s33;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;-4,1.2679,0;-8,-1.732,0;-6.5,2.134,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-7,-1.7321,0;-5.5,2.134,0;3.5,4.3301,0;1.5,4.3301,0;-6,-1.7321,0;2.5,4.3301,0;-5,-1.7321,0;-3,.2679,0;-3,-1.7321,0;-3,1.2679,0;-4,-1.7321,0;-3,2.2679,0;-4.5,2.134,0;-4.5,.4019,0;-8.5,-2.5981,0;-7,1.268,0;-8.5,-.866,0;-7,3,0;-4,-2.7321,0;-3,-.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;-7,-2.2321,0;-7,-1.2321,0;-5.5,1.634,0;-5.5,2.634,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-6,-2.2321,0;-6,-1.2321,0;2.5,4.8301,0;2.5,3.8301,0;-5,-2.2321,0;-5,-1.2321,0;-3.5,.2679,0;-2.5,.2679,0;-3,-2.2321,0;-2.5,1.2679,0;-4,-1.2321,0;-2.5,2.2679,0;-3.5,2.2679,0;-4.25,2.567,0;-4.433,-2.9821,0;-3,2.7679,0;
DuplicatesDB11858_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11858_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11858_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11858_p7.sdf