CompChem-Database: details for selected entry

DB12700_p7 (10483)

FormulaC45H74NO15
MW869.08
InChIKeyMBWUSSKCCUMJHO-RWIMXOKYNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms135
Number_Heavy_Atoms61
Number_Rings9
Number_Bonds143
Rotat_Bonds15
Unbranched_Chain2
Chiral_Centers26
ONatoms16
HB_Donor9
HB_Acceptor8
OpenEye_HB_Donors10
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP2.16
logP1.3577
PSA243.06
MR223.016
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-554.47644
PM7_Total_Energy_ev-11137.33553
PM7_Electronic_Energy_ev-146530.22762
PM7_Dipole_Debye45.41021
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.881
PM7_LUMO_Energy_ev-3.044
PM7_COSMO_Area_square_ang772.88
PM7_COSMO_Volue_cubic_ang1050.07
PM7_Electron_Affinity_ev3.044
PM7_Ionization_Energy_ev10.881
PM7_Energy_Gap_ev7.837
PM7_Global_Hardness_ev3.9185
PM7_Global_Softness_ev0.2551996937603675
PM7_Chemical_Potential_ev-6.9625
PM7_Electronigativity_ev6.9625
PM7_Back_Donation_Energy_ev-0.979625
PM7_Electrophilicity_ev6.185582014801582
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-2-(hydroxymethyl)-6-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxy-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](C[NH2+]3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/p+1/fC45H74NO15/h46H/q+1
InChI_3D1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/p+1/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
AuxInfo1/1/N:39,40,41,42,43,44,1,3,6,7,5,8,9,10,4,11,12,45,17,18,30,31,2,20,13,14,15,19,32,16,24,25,21,22,27,28,23,26,29,33,34,35,36,37,38,46,58,54,55,51,52,56,57,53,48,49,59,50,60,61,47/F:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;;;;s21;s22;s23;s21;s22;s23;s24;s25;s26;s27;s28;s29;s2s8s14;s9s15s16;s10s18;s17;s18;s30;s31;s36;s37;s32;s12s38;s19s38;s30s33;s31s34;s32s35;s21;s22;s23;s24;s25;s27;s28;s45;s20s35;s26s33;s29s34;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s46;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-9.9751,-12.307,0;-13.0647,-3.65,0;-9.6622,-7.8438,0;-8.9935,-12.4981,0;-13.7189,-4.4064,0;-8.6795,-8.0292,0;-10.3059,-11.3632,0;-12.0815,-3.8326,0;-9.9985,-6.902,0;-8.336,-11.7378,0;-13.3865,-5.355,0;-8.0264,-7.2651,0;-9.6483,-10.6029,0;-11.7491,-4.7812,0;-9.3454,-6.1379,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-6.8043,-10.8915,0;-13.4143,-7.1048,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-7.154,-6.7763,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.6601,-10.7864,0;-12.3999,-5.5473,0;-8.3561,-6.3155,0;-11.7026,-12.5868,0;-12.4481,-2.0122,0;-11.388,-8.1338,0;-9.6197,-14.1323,0;-14.825,-3.0503,0;-11.412,-10.0071,0;-11.0949,-3.6698,0;-6.2816,-6.2876,0;-8.9986,-5.1999,0;-9.296,-9.667,0;-11.1125,-5.5524,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-9.9831,-12.8069,0;-13.4945,-3.3944,0;-9.6672,-8.3438,0;-8.5646,-12.755,0;-14.1551,-4.6508,0;-8.249,-8.2836,0;-10.7421,-11.6076,0;-12.0765,-3.3326,0;-10.4332,-7.149,0;-8.0211,-12.1262,0;-13.88,-5.435,0;-7.7093,-7.6516,0;-10.0781,-10.3473,0;-11.3136,-4.5356,0;-9.7766,-5.8848,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-6.5625,-11.3292,0;-7.0461,-10.4539,0;-6.3666,-10.6497,0;-13.9143,-7.0968,0;-12.9144,-7.1128,0;-13.4223,-7.6047,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-6.9096,-7.2126,0;-7.3984,-6.3401,0;-2.2368,-.0846,0;-11.8802,-13.0543,0;-12.7653,-1.6257,0;-11.5628,-8.6023,0;-9.3048,-14.5207,0;-15.3186,-3.1302,0;-11.9055,-10.0871,0;-10.9187,-3.2019,0;-5.8518,-6.5432,0;-1.915,.4729,0;
DuplicatesDB12700_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12700_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12700_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12700_p7.sdf