CompChem-Database: details for selected entry

DB15372_s0_p7_t0 (12423)

FormulaC62H100N4O11S2
MW1141.61
InChIKeyLIHIIWJRSSLKKX-HRSFLBITNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms179
Number_Heavy_Atoms79
Number_Rings5
Number_Bonds183
Rotat_Bonds49
Unbranched_Chain17
Chiral_Centers5
ONatoms15
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP15.84
logP14.1898
PSA260.28
MR329.592
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-131.81247
PM7_Total_Energy_ev-13297.882
PM7_Electronic_Energy_ev-185060.20078
PM7_Dipole_Debye90.27401
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.47
PM7_LUMO_Energy_ev-9.009
PM7_COSMO_Area_square_ang1158.29
PM7_COSMO_Volue_cubic_ang1505.2
PM7_Electron_Affinity_ev9.009
PM7_Ionization_Energy_ev11.47
PM7_Energy_Gap_ev2.461
PM7_Global_Hardness_ev1.2305
PM7_Global_Softness_ev0.8126777732629012
PM7_Chemical_Potential_ev-10.2395
PM7_Electronigativity_ev10.2395
PM7_Back_Donation_Energy_ev-0.307625
PM7_Electrophilicity_ev42.603559630231615
OPENEYE_Name[(2~{S},4~{R},6~{R},7~{R},8~{S})-8-(carbamoyloxymethyl)-5-[[4-[[(2~{S})-2,3-di(octadecanoyloxy)propyl]disulfanyl]phenyl]methoxycarbonyl]-7-methoxy-12-methyl-10,13-dioxo-5-aza-2-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium
SMILESc1cc(ccc1COC(=O)N2C3C2C4(C(C5=C([NH+]4C3)C(=O)C(=C(C5=O)[NH3+])C)COC(=O)N)OC)SSCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CSSc1ccc(cc1)COC(=O)N1[C@H]2[C@@H]1[C@]1([NH+](C2)C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)[NH3+])OC
InChI1/C62H98N4O11S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(67)74-43-48(77-53(68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-79-49-39-37-47(38-40-49)42-76-61(72)66-51-41-65-56-54(58(70)55(63)46(3)57(56)69)50(44-75-60(64)71)62(65,73-4)59(51)66/h37-40,48,50-51,59H,5-36,41-45,63H2,1-4H3,(H2,64,71)/p+2/fC62H100N4O11S2/h63,65H,64H2/q+2
InChI_3D1S/C62H98N4O11S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(67)74-43-48(77-53(68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-79-49-39-37-47(38-40-49)42-76-61(72)66-51-41-65-56-54(58(70)55(63)46(3)57(56)69)50(44-75-60(64)71)62(65,73-4)59(51)66/h37-40,48,50-51,59H,5-36,41-45,63H2,1-4H3,(H2,64,71)/p+2/t48-,50+,51+,59+,62+,66-/m0/s1
AuxInfo1/1/N:23,24,22,25,30,31,34,35,38,39,42,43,46,47,50,51,54,55,58,59,56,57,52,53,48,49,44,45,40,41,36,37,32,33,27,28,1,2,3,4,17,26,60,29,61,8,5,62,6,18,19,13,14,7,10,9,12,11,20,16,15,21,65,66,63,64,69,70,68,67,72,71,77,73,76,75,74,79,78/E:(37,38)(39,40)/F:m/E:m/rA:179cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;;;;;s7;s17;s19;s18s20;s8;;;;s5;s13;s14;s18;s23;s24;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54s56;s55s57;;;s60s61;s9s17s21;s15s19s20;s10;s16;d11;d12;d13;d14;d15;d16;s13s60;s14s62;s15s26;s16s29;s21s25;s6;s61s78;s1;s2;s3;s4;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s65;s65;s66;s66;s63;s65;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.175,-7.6059,0;1.175,-9.338,0;1.175,-7.6059,0;2.175,-9.338,0;2.675,-8.4719,0;.675,-8.472,0;-1.7321,8.0104,0;.634,6.3764,0;.866,-2.5,0;4.8591,-4.2733,0;.057,-6.0671,0;2.4841,-6.6549,0;.366,-5.116,0;1.366,-5.116,0;1.675,-6.0671,0;.675,-10.204,0;-1.732,25.0104,0;17.634,6.3764,0;.8252,-3.4517,0;0,-1,0;-1.7321,9.0104,0;1.634,6.3764,0;3.3591,-5.1393,0;-1.732,24.0104,0;16.634,6.3764,0;-1.7321,10.0104,0;2.634,6.3764,0;-1.732,23.0104,0;15.634,6.3764,0;-1.7321,11.0104,0;3.634,6.3764,0;-1.732,22.0104,0;14.634,6.3764,0;-1.7321,12.0104,0;4.634,6.3764,0;-1.732,21.0104,0;13.634,6.3764,0;-1.7321,13.0104,0;5.634,6.3764,0;-1.732,20.0104,0;12.634,6.3764,0;-1.7321,14.0104,0;6.634,6.3764,0;-1.732,19.0104,0;11.634,6.3764,0;-1.7321,15.0104,0;7.634,6.3764,0;-1.732,18.0104,0;10.634,6.3764,0;-1.7321,16.0104,0;8.634,6.3764,0;-1.7321,17.0104,0;9.634,6.3764,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.866,-6.6549,0;.866,-4.25,0;2.675,-10.204,0;5.3591,-3.4073,0;3.675,-8.4719,0;-.325,-8.472,0;-2.5981,7.5104,0;.134,7.2425,0;1.7321,-2,0;5.3591,-5.1393,0;-.866,7.5104,0;.134,5.5104,0;0,-2,0;3.8591,-4.2733,0;1.1343,-4.4027,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.193,-6.5001,0;-.3998,-5.8637,0;2.9408,-6.8582,0;-.0907,-4.9127,0;1.8228,-4.9127,0;1.1081,-10.454,0;.242,-9.954,0;.425,-10.637,0;-1.232,25.0104,0;-2.232,25.0104,0;-1.732,25.5104,0;17.634,6.8764,0;17.634,5.8764,0;18.134,6.3764,0;.3497,-3.6062,0;1.3008,-3.2972,0;.6707,-2.9761,0;.5,-1,0;-.5,-1,0;-2.2321,9.0104,0;-1.2321,9.0104,0;1.634,6.8764,0;1.634,5.8764,0;3.7921,-5.3893,0;2.926,-4.8893,0;-2.232,24.0104,0;-1.232,24.0104,0;16.634,5.8764,0;16.634,6.8764,0;-2.2321,10.0104,0;-1.2321,10.0104,0;2.634,6.8764,0;2.634,5.8764,0;-2.232,23.0104,0;-1.232,23.0104,0;15.634,5.8764,0;15.634,6.8764,0;-2.2321,11.0104,0;-1.2321,11.0104,0;3.634,6.8764,0;3.634,5.8764,0;-1.232,22.0104,0;-2.232,22.0104,0;14.634,5.8764,0;14.634,6.8764,0;-2.2321,12.0104,0;-1.2321,12.0104,0;4.634,6.8764,0;4.634,5.8764,0;-1.232,21.0104,0;-2.232,21.0104,0;13.634,5.8764,0;13.634,6.8764,0;-2.2321,13.0104,0;-1.2321,13.0104,0;5.634,6.8764,0;5.634,5.8764,0;-1.232,20.0104,0;-2.232,20.0104,0;12.634,5.8764,0;12.634,6.8764,0;-2.2321,14.0104,0;-1.2321,14.0104,0;6.634,6.8764,0;6.634,5.8764,0;-1.232,19.0104,0;-2.232,19.0104,0;11.634,5.8764,0;11.634,6.8764,0;-2.2321,15.0104,0;-1.2321,15.0104,0;7.634,6.8764,0;7.634,5.8764,0;-1.232,18.0104,0;-2.232,18.0104,0;10.634,5.8764,0;10.634,6.8764,0;-2.2321,16.0104,0;-1.2321,16.0104,0;8.634,6.8764,0;8.634,5.8764,0;-1.2321,17.0104,0;-2.2321,17.0104,0;9.634,5.8764,0;9.634,6.8764,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;3.1081,-9.954,0;2.242,-10.454,0;5.8591,-3.4073,0;5.1091,-2.9743,0;.4615,-6.9488,0;2.925,-10.637,0;
DuplicatesDB15372_s0_p7_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15372_s0_p7_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15372_s0_p7_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15372_s0_p7_t0.sdf