CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103251_t0 (3351)

Formula C₄₅H₅₅NO₁₆

MW 865.93

InChIKey MZRKMIDXLANCIV-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 17

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.5

logP 3.1937

PSA 250.75

MR 216.152

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -624.85664

PM7_Total_Energy_ev -11180.22702

PM7_Electronic_Energy_ev -159484.13043

PM7_Dipole_Debye 7.5938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 655.43

PM7_COSMO_Volue_cubic_ang 1011.18

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.849509008031257

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

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)COC(=O)C)O)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES CC(=O)OCC1=C2[C@@H](O)C(=O)[C@]3([C@H]([C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C

InChI 1/C45H55NO16/c1-23(47)57-21-27-28(59-39(54)34(51)32(25-15-11-9-12-16-25)46-40(55)62-41(3,4)5)20-45(56)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(52)33(50)31(27)42(45,6)7)29(49)19-30-44(35,22-58-30)61-24(2)48/h9-18,28-30,32-35,37,49-51,56H,19-22H2,1-8H3,(H,46,55)/f/h46H

InChI_3D 1S/C45H55NO16/c1-23(47)57-21-27-28(59-39(54)34(51)32(25-15-11-9-12-16-25)46-40(55)62-41(3,4)5)20-45(56)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(52)33(50)31(27)42(45,6)7)29(49)19-30-44(35,22-58-30)61-24(2)48/h9-18,28-30,32-35,37,49-51,56H,19-22H2,1-8H3,(H,46,55)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

AuxInfo 1/1/N:35,34,39,40,41,36,37,38,2,1,5,6,3,4,9,10,7,8,22,21,42,23,18,17,12,11,14,25,28,27,13,43,24,44,26,15,29,16,19,20,45,30,31,33,32,46,50,49,55,54,57,47,48,51,52,56,61,53,59,58,60,62/E:(3,4,5)(6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;;s13s15;s14s21;;s22;s22;s26;s13;s15s26s28;s21s29s30;s23s26s27;s17;s18;s30;s30;s31;;;;s14;s12;s19s43;s39s40s41;s20s43;d15;d16;d17;d18;d19;d20;s23s27;s24;s28;s32;s44;s16s29;s19s25;s17s33;s18s42;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s46;s54;s55;s56;s57;/rC:6.8851,-3.3706,0;1.5311,-4.2759,0;6.8856,-2.3706,0;6.0216,-3.8752,0;1.3584,-3.2909,0;.7682,-4.9224,0;6.0139,-1.87,0;5.1499,-3.3746,0;.4131,-2.9489,0;-.1771,-4.5804,0;5.1417,-2.3695,0;-.3594,-3.592,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.7379,3.0068,0;-1.3247,-1.1159,0;-3.7102,-3.3007,0;.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;7.7026,.203,0;-2.6054,3.5042,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-6.1801,-4.2491,0;-4.771,-4.3696,0;-6.0596,-2.84,0;-.8675,1.5093,0;-2.005,-2.9966,0;-1.6648,-2.0563,0;-5.4153,-3.6048,0;-2.9454,-2.6565,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-.8734,3.5093,0;-1.9689,-.3511,0;-3.5346,-4.2852,0;5.7182,-.1594,0;2.0655,4.0907,0;5.4717,3.5692,0;2.1971,-1.691,0;-2.6052,-1.7161,0;3.6218,-.498,0;-.3402,-.9404,0;6.029,-.2431,0;-1.735,2.0068,0;-4.6505,-2.9605,0;7.3187,-3.6196,0;2.0013,-4.446,0;7.3184,-2.1202,0;6.0235,-4.3752,0;1.7412,-2.9693,0;.8567,-5.4145,0;6.0143,-1.37,0;4.7182,-3.6269,0;.3268,-2.4564,0;-.5585,-4.9037,0;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;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;-2.3567,3.938,0;-2.8542,3.0705,0;-3.0392,3.7529,0;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;-5.858,-4.6315,0;-6.5023,-3.8667,0;-6.5625,-4.5712,0;-5.1534,-4.6918,0;-4.3886,-4.0475,0;-4.4489,-4.752,0;-5.6772,-2.5179,0;-6.442,-3.1622,0;-6.3817,-2.4576,0;-.6188,1.9431,0;-1.1162,1.0756,0;-2.1751,-3.4668,0;-1.1947,-2.2264,0;-3.0332,-2.1642,0;1.7051,4.4373,0;5.3015,4.0394,0;1.843,-2.0441,0;-2.693,-1.2239,0;

Duplicates CHEMBL103251_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t0.sdf

Formula	C₄₅H₅₅NO₁₆
MW	865.93
InChIKey	MZRKMIDXLANCIV-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	17
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.5
logP	3.1937
PSA	250.75
MR	216.152
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-624.85664
PM7_Total_Energy_ev	-11180.22702
PM7_Electronic_Energy_ev	-159484.13043
PM7_Dipole_Debye	7.5938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	655.43
PM7_COSMO_Volue_cubic_ang	1011.18
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.849509008031257
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetoxy-14-(acetoxymethyl)-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)COC(=O)C)O)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	CC(=O)OCC1=C2[C@@H](O)C(=O)[C@]3([C@H]([C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C
InChI	1/C45H55NO16/c1-23(47)57-21-27-28(59-39(54)34(51)32(25-15-11-9-12-16-25)46-40(55)62-41(3,4)5)20-45(56)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(52)33(50)31(27)42(45,6)7)29(49)19-30-44(35,22-58-30)61-24(2)48/h9-18,28-30,32-35,37,49-51,56H,19-22H2,1-8H3,(H,46,55)/f/h46H
InChI_3D	1S/C45H55NO16/c1-23(47)57-21-27-28(59-39(54)34(51)32(25-15-11-9-12-16-25)46-40(55)62-41(3,4)5)20-45(56)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(52)33(50)31(27)42(45,6)7)29(49)19-30-44(35,22-58-30)61-24(2)48/h9-18,28-30,32-35,37,49-51,56H,19-22H2,1-8H3,(H,46,55)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
AuxInfo	1/1/N:35,34,39,40,41,36,37,38,2,1,5,6,3,4,9,10,7,8,22,21,42,23,18,17,12,11,14,25,28,27,13,43,24,44,26,15,29,16,19,20,45,30,31,33,32,46,50,49,55,54,57,47,48,51,52,56,61,53,59,58,60,62/E:(3,4,5)(6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;;s13s15;s14s21;;s22;s22;s26;s13;s15s26s28;s21s29s30;s23s26s27;s17;s18;s30;s30;s31;;;;s14;s12;s19s43;s39s40s41;s20s43;d15;d16;d17;d18;d19;d20;s23s27;s24;s28;s32;s44;s16s29;s19s25;s17s33;s18s42;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s46;s54;s55;s56;s57;/rC:6.8851,-3.3706,0;1.5311,-4.2759,0;6.8856,-2.3706,0;6.0216,-3.8752,0;1.3584,-3.2909,0;.7682,-4.9224,0;6.0139,-1.87,0;5.1499,-3.3746,0;.4131,-2.9489,0;-.1771,-4.5804,0;5.1417,-2.3695,0;-.3594,-3.592,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.7379,3.0068,0;-1.3247,-1.1159,0;-3.7102,-3.3007,0;.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;7.7026,.203,0;-2.6054,3.5042,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-6.1801,-4.2491,0;-4.771,-4.3696,0;-6.0596,-2.84,0;-.8675,1.5093,0;-2.005,-2.9966,0;-1.6648,-2.0563,0;-5.4153,-3.6048,0;-2.9454,-2.6565,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-.8734,3.5093,0;-1.9689,-.3511,0;-3.5346,-4.2852,0;5.7182,-.1594,0;2.0655,4.0907,0;5.4717,3.5692,0;2.1971,-1.691,0;-2.6052,-1.7161,0;3.6218,-.498,0;-.3402,-.9404,0;6.029,-.2431,0;-1.735,2.0068,0;-4.6505,-2.9605,0;7.3187,-3.6196,0;2.0013,-4.446,0;7.3184,-2.1202,0;6.0235,-4.3752,0;1.7412,-2.9693,0;.8567,-5.4145,0;6.0143,-1.37,0;4.7182,-3.6269,0;.3268,-2.4564,0;-.5585,-4.9037,0;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;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;-2.3567,3.938,0;-2.8542,3.0705,0;-3.0392,3.7529,0;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;-5.858,-4.6315,0;-6.5023,-3.8667,0;-6.5625,-4.5712,0;-5.1534,-4.6918,0;-4.3886,-4.0475,0;-4.4489,-4.752,0;-5.6772,-2.5179,0;-6.442,-3.1622,0;-6.3817,-2.4576,0;-.6188,1.9431,0;-1.1162,1.0756,0;-2.1751,-3.4668,0;-1.1947,-2.2264,0;-3.0332,-2.1642,0;1.7051,4.4373,0;5.3015,4.0394,0;1.843,-2.0441,0;-2.693,-1.2239,0;
Duplicates	CHEMBL103251_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t0.sdf