CompChem-Database: details for selected entry

DB02860_p7 (3132)

FormulaC50H80N4O15P
MW1008.17
InChIKeyFKAWLXNLHHIHLA-GRDBSTRZNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms152
Number_Heavy_Atoms70
Number_Rings3
Number_Bonds154
Rotat_Bonds34
Unbranched_Chain3
Chiral_Centers15
ONatoms19
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors15
Lipinski_HB_Donors7
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP2.39
logP3.66278
PSA298
MR265.848
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-642.17748
PM7_Total_Energy_ev-12571.05424
PM7_Electronic_Energy_ev-193454.05922
PM7_Dipole_Debye47.01759
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.153
PM7_LUMO_Energy_ev0.706
PM7_COSMO_Area_square_ang811.33
PM7_COSMO_Volue_cubic_ang1263.3
PM7_Electron_Affinity_ev-0.706
PM7_Ionization_Energy_ev3.153
PM7_Energy_Gap_ev3.859
PM7_Global_Hardness_ev1.9295
PM7_Global_Softness_ev0.5182689816014512
PM7_Chemical_Potential_ev-1.2235
PM7_Electronigativity_ev1.2235
PM7_Back_Donation_Energy_ev-0.482375
PM7_Electrophilicity_ev0.38791195905675047
OPENEYE_Name[(2~{R},3~{R},5~{R},7~{R},8~{S},9~{S})-2-[(1~{S},3~{S},4~{S},5~{R},6~{R},7~{E},9~{E},11~{E},13~{Z})-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-9-[(~{E})-3-[2-[(1~{S})-3-[[(2~{S},3~{S},4~{S})-4-(dimethylammonio)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] phosphate
SMILESC(#N)C=C(C=CC=C(C(=CC(C)C(C(C)C(CC(C1C(C(C2(O1)CC(C(C(O2)CC=Cc3coc(n3)C(C)CCNC(=O)C(C(C(COC)[NH+](C)C)O)O)C)O)(C)C)OP(=O)([O-])[O-])OC)O)O)C)C)C
Canonical_SMILESCOC[C@@H]([C@@H]([C@@H](C(=O)NCC[C@@H](c1occ(n1)/C=C/C[C@@H]1O[C@]2(C[C@H]([C@@H]1C)O)O[C@@H]([C@@H](C2(C)C)OP(=O)(O)O)[C@H](C[C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C(=C/C=C/C(=CC#N)/C)/C)C)C)O)C)O)OC)C)O)O)[NH+](C)C
InChI1/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/p-1/fC50H80N4O15P/h52,54H/q-1
InChI_3D1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/p+1/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
AuxInfo1/1/N:24,25,30,26,31,27,32,28,29,33,34,35,36,7,10,8,9,6,37,5,38,1,40,11,39,16,2,41,12,13,42,14,43,17,46,3,47,48,18,20,45,49,50,44,21,19,15,4,22,23,51,53,52,54,62,60,63,64,61,55,56,65,66,68,69,57,58,59,67,70/E:(8,9)(10,11)(61,62,63)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s3;;w7;s7;w6;;w5s8;w9;w11s13;;;;s16s17;;s17;s19;s19;s16s22;s12;s13;s14;s17;s22;s22;;;;;;;;s10s20;;;s38;;s4s30s38;s11s31;s15;s21s39;s32;s41;s39s46;s43s46;s44s47;t1;s3d4;s15s40;s33s34s47;d15;;s2s4;s20s23;s21s23;s18;s44;s48;s49;s50;;;s19;s35s41;s36s45;d56s65s66s67;s2;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s53;s60;s61;s62;s63;s64;s54;/rC:-8.6679,9.5001,0;-.3065,.9519,0;;1.3131,.9519,0;-7.9005,8.8589,0;-.5889,-.8082,0;-9.1828,6.5446,0;-9.0111,7.5298,0;-10.1217,6.2007,0;-.1833,-1.7223,0;-9.6977,3.5891,0;-8.0721,7.8737,0;-10.2934,5.2155,0;-9.526,4.5743,0;4.1657,-1.804,0;-3.3176,-3.8185,0;-1.6366,-4.3066,0;-2.6188,-4.5463,0;-4.475,-2.0827,0;-1.3611,-3.3388,0;-3.7506,-1.3803,0;-4.0308,-2.9887,0;-3.0318,-2.8462,0;-7.3048,7.2325,0;-11.2324,4.8716,0;-8.587,4.9183,0;.1037,-4.4902,0;-3.604,-4.6858,0;-4.9698,-3.3326,0;1.9568,2.2111,0;-9.5715,2.1806,0;-8.0368,.8981,0;6.1039,1.8352,0;7.5163,1.9073,0;8.4028,-1.5875,0;-3.8111,1.2766,0;-.7722,-2.5306,0;2.5723,.3082,0;-5.8609,.3831,0;2.8801,-.6433,0;6.9183,-.2473,0;2.2646,1.2597,0;-8.9303,2.9479,0;4.8358,-1.0617,0;-5.0935,-.2582,0;-7.3956,1.6655,0;6.176,.4228,0;-6.6282,1.0243,0;-8.1629,2.3067,0;5.5059,-.3194,0;-9.4352,10.1413,0;1.0014,0,0;3.1878,-1.5947,0;6.8462,1.1651,0;4.4735,-2.7554,0;-7.6511,-4.0764,0;.5007,1.5426,0;-2.0598,-2.6109,0;-2.8588,-1.8521,0;-1.9139,-6.1481,0;5.5781,-1.7318,0;-5.987,1.7916,0;-7.5217,3.0741,0;4.7637,.3507,0;-7.3358,-2.6978,0;-6.2725,-4.3917,0;-5.9572,-3.0131,0;7.6606,-.9174,0;-4.4523,.5092,0;-6.8041,-3.5448,0;-.7821,1.1062,0;-7.431,9.0309,0;-1.086,-.7553,0;-8.7991,6.224,0;-9.3948,7.8504,0;-10.5054,6.5213,0;.3139,-1.7752,0;-10.1671,3.4172,0;-3.6132,-4.2217,0;-3.7658,-3.5968,0;-1.603,-4.8054,0;-3.0344,-4.8244,0;-4.7836,-1.6893,0;-.9116,-3.5579,0;-3.4719,-.9652,0;-7.6254,6.8488,0;-6.9842,7.6162,0;-6.9211,6.9119,0;-11.0604,4.4021,0;-11.4043,5.3411,0;-11.7019,4.6996,0;-8.759,5.3878,0;-8.4151,4.4488,0;-8.1175,5.0902,0;.1562,-3.9929,0;.0513,-4.9874,0;.601,-4.5426,0;-3.1191,-4.5639,0;-4.0889,-4.8078,0;-3.482,-5.1707,0;-5.1418,-2.8631,0;-4.7978,-3.8021,0;-5.4393,-3.5046,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;-9.9552,2.5012,0;-9.1878,1.86,0;-9.8921,1.7969,0;-8.4205,1.2187,0;-7.6531,.5775,0;-8.3574,.5145,0;5.7689,1.4641,0;6.439,2.2063,0;5.7328,2.1702,0;7.1452,2.2424,0;7.8874,1.5723,0;7.8513,2.2785,0;8.7379,-1.2164,0;8.0678,-1.9587,0;8.7739,-1.9226,0;-3.4274,.956,0;-4.1947,1.5972,0;-3.4904,1.6602,0;-.3681,-2.825,0;-1.1763,-2.2361,0;2.0966,.1543,0;3.0481,.4621,0;-5.5402,.7667,0;-6.1815,-.0006,0;2.4043,-.7972,0;3.3558,-.4894,0;7.2534,.1238,0;6.5832,-.6184,0;2.7403,1.4135,0;-8.6097,3.3316,0;4.4647,-.7266,0;-5.4141,-.6418,0;-7.075,2.0492,0;5.8049,.7579,0;-6.9488,.6406,0;-8.4835,1.923,0;5.8771,-.6545,0;2.8528,-1.9659,0;-2.2095,-6.5513,0;5.4735,-2.2207,0;-5.4944,1.7058,0;-7.6937,3.5436,0;4.2879,.1968,0;7.2173,.83,0;
DuplicatesDB02860_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02860_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02860_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02860_p7.sdf