CompChem-Database: details for selected entry

DB16072_p7 (12800)

FormulaC60H86N2O8
MW963.35
InChIKeyLEQOVFCHMOTJKU-NJKYNESXNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms156
Number_Heavy_Atoms70
Number_Rings14
Number_Bonds169
Rotat_Bonds17
Unbranched_Chain4
Chiral_Centers14
ONatoms10
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.57
logP9.4918
PSA104.72
MR282.433
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol48.64463
PM7_Total_Energy_ev-11249.06593
PM7_Electronic_Energy_ev-182206.67844
PM7_Dipole_Debye5.54592
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.192
PM7_LUMO_Energy_ev-4.307
PM7_COSMO_Area_square_ang812.62
PM7_COSMO_Volue_cubic_ang1232.41
PM7_Electron_Affinity_ev4.307
PM7_Ionization_Energy_ev12.192
PM7_Energy_Gap_ev7.885
PM7_Global_Hardness_ev3.9425
PM7_Global_Softness_ev0.2536461636017755
PM7_Chemical_Potential_ev-8.2495
PM7_Electronigativity_ev8.2495
PM7_Back_Donation_Energy_ev-0.985625
PM7_Electrophilicity_ev8.630849746353837
OPENEYE_Name(2~{S})-2-[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-11-[2-[[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-3,3-dimethyl-butan-2-ol
SMILESc1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OCCOc8ccc9c1c8OC2C11CC[NH+](C(C9)C11CCC2(C(C1)C(C)(C(C)(C)C)O)OC)CC1CC1
Canonical_SMILESCO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2OCCOc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@H](C2)[C@@](C(C)(C)C)(O)C)CC1CC1
InChI1/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/p+2/fC60H86N2O8/h61-62H/q+2
InChI_3D1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/p+2/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1
AuxInfo1/1/N:45,46,47,48,49,50,43,44,51,52,15,16,17,18,1,2,3,4,19,20,21,22,23,24,27,28,55,56,13,14,25,26,53,54,29,30,5,6,11,12,31,32,33,34,7,8,9,10,35,36,59,60,57,58,39,40,37,38,41,42,61,62,65,66,69,70,67,68,63,64/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)/F:m/E:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s5;s6;;s15;;s17;;;s19;s20;;;;;s23;s24;s15s16;s17s18;s25;s26;s13;s14;;;s7s23s35;s8s24s36;s19s25s33s37;s20s26s34s38;s21s31s35;s22s32s36;;;;;;;;;;;s29;s30;;s55;s31s43;s32s44;s45s46s47s57;s48s49s50s58;s27s33s53;s28s34s54;s9s35;s10s36;s57;s58;s11s55;s12s56;s41s51;s42s52;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s65;s66;s61;s62;/rC:.9245,2.7152,0;1.9728,11.0945,0;1.5399,3.5034,0;1.3575,10.3063,0;-.0658,2.854,0;2.9632,10.9557,0;-.4407,3.781,0;3.3381,10.0287,0;.1746,4.5693,0;2.7227,9.2404,0;1.1649,4.4304,0;1.7324,9.3792,0;-1.4496,2.1239,0;3.9299,11.6565,0;;1,0,0;6.6207,14.3465,0;6.447,15.3314,0;-3.1116,4.1825,0;5.9836,9.9884,0;-3.077,5.1819,0;6.1576,9.0036,0;-.4407,3.781,0;3.3381,10.0287,0;-3.1116,4.1825,0;5.9836,9.9884,0;-.2667,2.7963,0;3.1641,11.0134,0;.5,.8682,0;5.6788,14.6882,0;-3.077,5.1819,0;6.1576,9.0036,0;-2.2979,2.6535,0;4.8697,11.3148,0;-1.346,5.1221,0;4.2434,8.6876,0;-1.3806,4.1227,0;4.2779,9.687,0;-2.2633,3.6529,0;5.0437,10.33,0;-2.1943,5.6517,0;5.3917,8.3605,0;-4.9495,5.928,0;8.1442,8.6632,0;-6.7904,4.6587,0;-5.6606,3.808,0;-5.9397,5.7884,0;9.6809,10.2875,0;9.0837,9.0055,0;8.399,10.8847,0;-2.1252,7.6505,0;5.7397,6.3911,0;-.2663,1.5107,0;4.8044,13.1723,0;1.8669,6.7369,0;1.492,7.664,0;-4.8099,4.9378,0;7.8018,9.6027,0;-5.8001,4.7982,0;8.7414,9.9451,0;-1.0326,2.1532,0;3.9299,11.6565,0;-.3849,5.3981,0;3.2822,8.4116,0;-4.6704,3.9475,0;7.4594,10.5423,0;2.2419,5.8099,0;1.117,8.591,0;-2.1597,6.6511,0;5.5657,7.3758,0;1.112,2.2516,0;1.7854,11.558,0;2.035,3.434,0;.8623,10.3757,0;-1.1417,1.73,0;-1.7841,1.7522,0;3.5468,11.9777,0;4.1798,12.0896,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;7.1207,14.3467,0;6.5342,13.8541,0;6.1973,15.7645,0;6.9169,15.5022,0;-3.2987,3.7189,0;-3.6007,4.2863,0;6.0702,10.4808,0;6.4836,9.9885,0;-3.5722,5.1122,0;-3.2317,5.6574,0;6.6273,9.1748,0;6.4077,8.5707,0;-.3541,4.2735,0;.0593,3.7812,0;3.2515,9.5362,0;2.8381,10.0285,0;-3.2987,3.7189,0;-3.6007,4.2863,0;6.0702,10.4808,0;6.4836,9.9885,0;.203,2.9675,0;-.0166,2.3634,0;2.6943,10.8422,0;2.9139,11.4463,0;.8831,1.1895,0;5.2959,15.0097,0;-3.2317,5.6574,0;6.4077,8.5707,0;-2.7393,2.4186,0;5.2526,11.6363,0;-1.2766,5.6173,0;4.174,8.1924,0;-4.4543,5.9977,0;-5.4446,5.8582,0;-5.0192,6.4231,0;8.6139,8.8344,0;7.6744,8.492,0;8.3153,8.1934,0;-6.8601,5.1538,0;-6.7206,4.1636,0;-7.2855,4.5889,0;-6.1557,3.7382,0;-5.1655,3.8778,0;-5.5908,3.3129,0;-6.4348,5.7187,0;-5.4446,5.8582,0;-6.0094,6.2835,0;9.5098,10.7572,0;9.8521,9.8177,0;10.1507,10.4586,0;9.5535,9.1767,0;8.6139,8.8344,0;9.2549,8.5357,0;7.9292,10.7135,0;8.8688,11.0558,0;8.2278,11.3545,0;-2.6249,7.6678,0;-2.1079,8.1502,0;-1.6255,7.6333,0;6.2321,6.4781,0;5.2474,6.3041,0;5.8268,5.8987,0;-.5875,1.1276,0;.055,1.8938,0;5.2375,12.9225,0;4.3713,13.4222,0;1.4034,6.5494,0;2.3304,6.9244,0;1.0285,7.4765,0;1.9555,7.8514,0;-5.0643,3.6396,0;7.7807,10.9254,0;-1.2824,1.7201,0;3.5468,11.9777,0;
DuplicatesDB16072_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16072_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16072_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16072_p7.sdf