DB17149_p0_t0 (13375) |
Formula | C34H35NO11 |
MW | 633.65 |
InChIKey | FIGNGSHKNAHTSH-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 81 |
Number_Heavy_Atoms | 46 |
Number_Rings | 6 |
Number_Bonds | 86 |
Rotat_Bonds | 12 |
Unbranched_Chain | 2 |
Chiral_Centers | 6 |
ONatoms | 12 |
HB_Donor | 5 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 9 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 1.45 |
logP | 2.9261 |
PSA | 195.07 |
MR | 161.879 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -378.82631 |
PM7_Total_Energy_ev | -8082.1501 |
PM7_Electronic_Energy_ev | -85057.06573 |
PM7_Dipole_Debye | 7.22997 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.238 |
PM7_LUMO_Energy_ev | -2.182 |
PM7_COSMO_Area_square_ang | 572.87 |
PM7_COSMO_Volue_cubic_ang | 712.54 |
PM7_Electron_Affinity_ev | 2.182 |
PM7_Ionization_Energy_ev | 9.238 |
PM7_Energy_Gap_ev | 7.056 |
PM7_Global_Hardness_ev | 3.528 |
PM7_Global_Softness_ev | 0.2834467120181406 |
PM7_Chemical_Potential_ev | -5.71 |
PM7_Electronigativity_ev | 5.71 |
PM7_Back_Donation_Energy_ev | -0.882 |
PM7_Electrophilicity_ev | 4.620762471655329 |
OPENEYE_Name | (7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-benzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione |
SMILES | c1ccc(cc1)COC2C(CC(OC2C)OC3c4c(c(c5c(c4O)C(=O)c6c(cccc6OC)C5=O)O)CC(C3)(C(=O)CO)O)N |
Canonical_SMILES | OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)OCc2ccccc2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC |
InChI | 1/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3 |
InChI_3D | 1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1 |
AuxInfo | 1/0/N:31,32,1,2,3,4,6,7,5,8,24,22,23,34,33,28,15,9,13,26,16,25,21,29,10,14,11,12,19,17,20,18,27,30,35,43,38,36,40,37,41,42,44,46,39,45/E:(4,5)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;;d11;;s13;d6s7;d8s10;s11d13;s12d14;s9s11;s10s12;;s13;;;s14s23;s24;s26;s27;s24;s21s22s23;s28;;s15;s21;s26;d19;d20;d21;s28s29;s17;s18;s30;s34;s16s32;s25s29;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;/rC:6.5414,1.4923,0;6.2011,.5519,0;5.9015,2.2608,0;-8.6206,-3.6565,0;-8.6352,-2.651,0;5.211,.3783,0;4.9114,2.0873,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;4.5612,1.1451,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;1.2132,2.441,0;-6.0061,-5.134,0;3.5762,.9724,0;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0338,1.5786,0;6.5227,.169,0;6.0737,2.7303,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;5.041,-.0919,0;4.5915,2.4715,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;3.6625,.4799,0;3.4898,1.4649,0;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;-3.5761,3.6556,0;-5.1461,5.7036,0; |
Duplicates | DB17149_p0_t0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.sdf |