CompChem-Database: details for selected entry

DB11375_s0 (9141)

FormulaC61H88Cl2O32
MW1404.25
InChIKeyXIRGHRXBGGPPKY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms95
Number_Rings11
Number_Bonds193
Rotat_Bonds26
Unbranched_Chain3
Chiral_Centers31
ONatoms32
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors28
Lipinski_HB_Donors6
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP4.07
logP1.052
PSA384.88
MR314.385
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1319.61665
PM7_Total_Energy_ev-18661.89096
PM7_Electronic_Energy_ev-287848.00166
PM7_Dipole_Debye4.19577
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.251
PM7_LUMO_Energy_ev-0.938
PM7_COSMO_Area_square_ang1147.2
PM7_COSMO_Volue_cubic_ang1574.88
PM7_Electron_Affinity_ev0.938
PM7_Ionization_Energy_ev9.251
PM7_Energy_Gap_ev8.313
PM7_Global_Hardness_ev4.1565
PM7_Global_Softness_ev0.24058703235895584
PM7_Chemical_Potential_ev-5.0945
PM7_Electronigativity_ev5.0945
PM7_Back_Donation_Energy_ev-1.039125
PM7_Electrophilicity_ev3.1220895284494166
OPENEYE_Name[(2~{R},3~{S},4~{R},6~{S})-6-[(2~{R},2'~{R},3'~{S},3~{a}~{R},4~{R},4'~{R},6~{S},7~{a}~{S})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(2~{S},3~{a}~{R},3'~{a}~{R},6~{S},6'~{R},7~{R},7'~{S},7~{a}~{R},7'~{a}~{S})-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7~{a}-dihydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydropyran-3-yl]oxy-3-hydroxy-5-methoxy-6-methyl-tetrahydropyran-4-yl]oxy-4'-hydroxy-2',4,7~{a}-trimethyl-spiro[3~{a},4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-tetrahydropyran]-3'-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methyl-benzoate
SMILESc1(c(c(c(c(c1OC)Cl)O)Cl)C)C(=O)OC2C(CC(OC2C)OC3C(CC4(OC5C(OC(CC5(O4)C)OC6C(C(OC(C6O)OC7C(C(C(OC7COC)OC8C(C9C(CO8)OC1(O9)C2C(C(C(O1)C)(C(=O)C)O)OCO2)OC(=O)C(C)C)OC)O)C)OC)C)OC3C)O)O
Canonical_SMILESCOC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3[C@H]([C@H]2OC(=O)C(C)C)O[C@]2(O3)O[C@H](C)[C@@]([C@@H]3[C@H]2OCO3)(O)C(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@@](C1)(C)O[C@]1(O2)C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)O)OC)O)OC
InChI1/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3
InChI_3D1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32-,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51+,52-,55+,56+,57+,58+,59-,60+,61+/m1/s1
AuxInfo1/0/N:54,55,46,49,51,50,48,47,52,53,59,57,56,58,10,11,12,60,13,14,61,2,32,35,33,31,8,36,20,21,34,15,37,38,1,5,6,4,23,29,25,26,28,27,16,3,24,30,22,19,17,18,9,7,40,39,41,43,44,42,45,94,95,63,79,80,78,81,82,64,62,83,93,90,84,91,65,66,67,72,71,74,73,88,87,85,86,89,92,75,76,68,69,70,77/E:(1,2)/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s1;;;;;;;;s13;s15;;s17;;s10;s11;s16;;;s20;s21;s23;s24;s24;s23;s19;s25;s26;s27;s28;;s10;s12;s22;s29;s30;s8s17s36;s12s19;s11;s18;s2;s8;s31;s32;s33;s35;s36;s43;;;;;;;s34;s9s54s55;d7;d8;d9;s13s39;s14s17;s14s18;s15s45;s16s45;s19s44;s31s38;s32s37;s34s41;s35s40;s33s44;s36s45;s43s44;s4;s20;s21;s23;s29;s42;s3s56;s7s25;s9s22;s24s38;s26s37;s27s40;s28s57;s30s58;s39s41;s59s60;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s61;s78;s79;s80;s81;s82;s83;/rC:6.5988,2.668,0;7.5366,2.3207,0;6.4327,3.6594,0;8.1439,3.9461,0;8.31,2.9547,0;7.2044,4.3035,0;5.8282,2.0307,0;-14.9259,12.8343,0;-13.6403,7.3124,0;2.0347,.4056,0;-1.5077,.8778,0;-4.4312,1.0428,0;-10.2614,8.8635,0;-14.8968,10.1667,0;-11.1212,9.3741,0;-11.9933,8.8847,0;-13.7995,11.3558,0;-13.3102,10.4837,0;-3.5649,-.4846,0;3.0347,.4024,0;-.5001,.8726,0;-12.0055,7.8848,0;-9.024,4.3166,0;-7.2747,.1987,0;3.5425,1.264,0;;-9.8927,3.8213,0;-8.1405,-.3017,0;-7.2693,1.1987,0;-9.0127,5.3166,0;-4.4414,-.9778,0;3.0452,2.1375,0;-.5077,-.8672,0;-10.7591,4.3312,0;-9.0098,.203,0;-12.289,12.2033,0;1.5374,1.2792,0;-5.3039,.5392,0;-11.1457,7.3742,0;-8.1386,1.7034,0;-9.8791,5.8265,0;-13.2889,12.2156,0;-3.5581,.5304,0;-2.0078,.0085,0;-12.3102,10.4714,0;7.7018,1.3345,0;-15.6998,12.2009,0;-3.3287,-2.3285,0;2.8815,3.124,0;-.8187,-2.5893,0;-9.9949,.3752,0;-10.6373,12.7816,0;-3.3631,2.2695,0;-14.4372,8.4807,0;-14.8086,6.5155,0;5.3268,4.9924,0;-6.374,-2.4093,0;-8.0482,7.8919,0;-13.7112,4.8651,0;-11.7431,4.5092,0;-14.6229,7.4981,0;5.9949,1.0446,0;-15.0874,13.8211,0;-13.3098,6.3686,0;-10.2736,7.8635,0;-14.7801,11.1599,0;-13.9884,9.7488,0;-11.3171,10.3547,0;-12.7282,9.5629,0;-2.6016,-.8047,0;-5.309,-.471,0;2.0401,2.1496,0;-10.7566,5.3363,0;-9.0133,1.2082,0;-1.5077,-.864,0;-11.7996,11.3312,0;-2.5907,.8375,0;8.9172,4.5801,0;4.6749,-.2077,0;-.7962,2.5974,0;-7.2978,4.6045,0;-6.6651,2.8411,0;-12.9639,13.9352,0;5.4949,4.0066,0;4.891,2.3793,0;-12.9882,8.0705,0;-6.2893,.3689,0;.7687,.6396,0;-8.7765,2.4736,0;-7.0164,-1.6429,0;-8.3989,6.9554,0;-10.5124,6.6003,0;-12.7271,4.6872,0;9.2462,2.6033,0;7.0391,5.2897,0;2.1194,-.0871,0;1.564,.237,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-4.7516,1.4266,0;-4.108,1.4243,0;-9.7701,8.7706,0;-10.0846,9.3312,0;-15.3846,10.2767,0;-15.0572,9.6931,0;-10.7131,9.663,0;-11.5634,8.6294,0;-13.2995,11.3496,0;-13.8067,10.542,0;-3.9957,-.2308,0;2.9453,-.0895,0;-.0296,1.0418,0;-12.1823,7.4171,0;-8.8564,3.8455,0;-7.1044,-.2714,0;3.9229,.9395,0;.3814,-.3233,0;-10.217,3.4407,0;-8.4625,-.6842,0;-6.7773,1.1097,0;-8.5213,5.2247,0;-4.7655,-1.3585,0;3.5164,2.3047,0;-.0387,-1.0406,0;-10.9331,3.8624,0;-9.1811,-.2667,0;-12.3697,12.6968,0;1.1551,1.6014,0;-5.4741,1.0094,0;-11.4718,6.9952,0;-7.8155,2.085,0;-9.5537,6.2061,0;8.195,1.4171,0;7.2087,1.2518,0;7.7845,.8413,0;-15.3831,11.814,0;-16.0164,12.5879,0;-16.0867,11.8843,0;-3.7146,-2.6464,0;-2.9428,-2.0106,0;-3.0108,-2.7144,0;2.3882,3.0422,0;3.3747,3.2059,0;2.7996,3.6173,0;-.3267,-2.6782,0;-1.3108,-2.5005,0;-.9076,-3.0814,0;-10.081,-.1173,0;-9.9088,.8678,0;-10.4874,.4613,0;-10.4721,12.3097,0;-10.8025,13.2535,0;-10.1654,12.9469,0;-3.86,2.3252,0;-2.8662,2.2138,0;-3.3074,2.7664,0;-13.9459,8.3879,0;-14.9285,8.5736,0;-14.3443,8.972,0;-15.2999,6.6084,0;-14.9015,6.0242,0;-14.3173,6.4227,0;5.8197,5.0765,0;4.8339,4.9083,0;5.2427,5.4853,0;-5.9908,-2.0881,0;-6.7572,-2.7305,0;-6.0528,-2.7925,0;-7.5799,7.7165,0;-8.5164,8.0673,0;-7.8728,8.3601,0;-13.8001,4.3731,0;-13.6222,5.3572,0;-14.2032,4.9541,0;-11.8321,4.0172,0;-11.6541,5.0012,0;-15.1142,7.591,0;8.8361,5.0734,0;4.7582,-.7007,0;-.4118,2.917,0;-6.98,4.2185,0;-6.1724,2.9262,0;-13.3429,14.2612,0;
DuplicatesDB11375_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11375_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11375_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11375_s0.sdf