CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103121_s0_t0 (3220)

Formula C₄₅H₄₉NO₁₃

MW 811.88

InChIKey TYLVGQKNNUHXIP-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 114

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.98

logP 3.5558

PSA 215.22

MR 209.222

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.32222

PM7_Total_Energy_ev -10211.67343

PM7_Electronic_Energy_ev -137833.53936

PM7_Dipole_Debye 12.45774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 643.13

PM7_COSMO_Volue_cubic_ang 945.37

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.093702442613302

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{R},12~{R},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(=C4C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5O)OC(=O)C)C)O)C)O

Canonical_SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O

InChI 1/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/f/h46H

InChI_3D 1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43-,44-,45+/m0/s1

AuxInfo 1/1/N:39,40,41,42,43,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,27,26,28,20,24,18,16,17,30,33,32,19,44,29,45,31,21,34,22,23,25,35,36,38,37,46,50,54,53,56,47,48,49,51,55,52,58,57,59/E:(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;;s16;s17;;;;;;s19s21;s20s26;;s27;s27;s31;s19;s21s31s33;s26s34s35;s28s31s32;s20;s24;s35;s35;s36;s18;s25s44;s22s44;d21;d22;d23;d24;d25;s28s32;s29;s33;s37;s45;s23s34;s25s30;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s53;s54;s55;s56;/rC:-6.2069,-1.3532,0;6.8851,-3.3706,0;-3.5394,-7.238,0;-6.0342,-2.3382,0;-5.444,-.7066,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-4.1859,-6.4751,0;-2.5544,-7.0653,0;-5.089,-2.6801,0;-4.4988,-1.0486,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.844,-5.5298,0;-2.2124,-6.1201,0;-4.3165,-2.0371,0;5.1417,-2.3695,0;-2.8555,-5.3475,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.3761,-2.3773,0;3.6241,-1.498,0;6.737,.4631,0;-1.5798,-1.8212,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;-2.6113,-1.733,0;2.7592,-2,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;2.0655,4.0907,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-6.6771,-1.1831,0;7.3187,-3.6196,0;-3.7095,-7.7082,0;-6.4171,-2.6597,0;-5.5325,-.2145,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-4.678,-6.5636,0;-2.2328,-7.4482,0;-5.0027,-3.1726,0;-4.1173,-.7253,0;6.0143,-1.37,0;4.7182,-3.6269,0;-4.1672,-5.1484,0;-1.72,-6.0337,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.2032,2.6247,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-3.5829,-3.6839,0;1.7051,4.4373,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates CHEMBL103121_s0_t0;CHEMBL307331_t0;CHEMBL339540_s0_t0;CHEMBL368328_s0_t0;CHEMBL370141_t0;CHEMBL500852_t0;CHEMBL1555236_t0_t0;CHEMBL1560237_s0_t0;CHEMBL2111849_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103121_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103121_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103121_s0_t0.sdf

Formula	C₄₅H₄₉NO₁₃
MW	811.88
InChIKey	TYLVGQKNNUHXIP-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	114
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.98
logP	3.5558
PSA	215.22
MR	209.222
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.32222
PM7_Total_Energy_ev	-10211.67343
PM7_Electronic_Energy_ev	-137833.53936
PM7_Dipole_Debye	12.45774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	643.13
PM7_COSMO_Volue_cubic_ang	945.37
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.093702442613302
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{R},12~{R},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(=C4C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5O)OC(=O)C)C)O)C)O
Canonical_SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
InChI	1/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/f/h46H
InChI_3D	1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43-,44-,45+/m0/s1
AuxInfo	1/1/N:39,40,41,42,43,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,27,26,28,20,24,18,16,17,30,33,32,19,44,29,45,31,21,34,22,23,25,35,36,38,37,46,50,54,53,56,47,48,49,51,55,52,58,57,59/E:(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;;s16;s17;;;;;;s19s21;s20s26;;s27;s27;s31;s19;s21s31s33;s26s34s35;s28s31s32;s20;s24;s35;s35;s36;s18;s25s44;s22s44;d21;d22;d23;d24;d25;s28s32;s29;s33;s37;s45;s23s34;s25s30;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s53;s54;s55;s56;/rC:-6.2069,-1.3532,0;6.8851,-3.3706,0;-3.5394,-7.238,0;-6.0342,-2.3382,0;-5.444,-.7066,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-4.1859,-6.4751,0;-2.5544,-7.0653,0;-5.089,-2.6801,0;-4.4988,-1.0486,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.844,-5.5298,0;-2.2124,-6.1201,0;-4.3165,-2.0371,0;5.1417,-2.3695,0;-2.8555,-5.3475,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.3761,-2.3773,0;3.6241,-1.498,0;6.737,.4631,0;-1.5798,-1.8212,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;-2.6113,-1.733,0;2.7592,-2,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;2.0655,4.0907,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-6.6771,-1.1831,0;7.3187,-3.6196,0;-3.7095,-7.7082,0;-6.4171,-2.6597,0;-5.5325,-.2145,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-4.678,-6.5636,0;-2.2328,-7.4482,0;-5.0027,-3.1726,0;-4.1173,-.7253,0;6.0143,-1.37,0;4.7182,-3.6269,0;-4.1672,-5.1484,0;-1.72,-6.0337,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.2032,2.6247,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-3.5829,-3.6839,0;1.7051,4.4373,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	CHEMBL103121_s0_t0;CHEMBL307331_t0;CHEMBL339540_s0_t0;CHEMBL368328_s0_t0;CHEMBL370141_t0;CHEMBL500852_t0;CHEMBL1555236_t0_t0;CHEMBL1560237_s0_t0;CHEMBL2111849_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103121_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103121_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103121_s0_t0.sdf