CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101429_t1 (1509)

Formula C₄₅H₅₅NO₁₅

MW 849.93

InChIKey BKXFNAIKSQDSOH-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 16

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.98

logP 4.4264

PSA 230.52

MR 214.991

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.87762

PM7_Total_Energy_ev -10884.30185

PM7_Electronic_Energy_ev -156894.36268

PM7_Dipole_Debye 6.37085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 638.38

PM7_COSMO_Volue_cubic_ang 1002.43

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.9567797079556897

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

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)OC(=O)NC(C)(C)C)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES O=C(NC(C)(C)C)O[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1

InChI 1/C45H55NO15/c1-23-28(58-39(53)32(50)33(26-16-12-10-13-17-26)59-40(54)46-41(4,5)6)21-45(55)37(60-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)61-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,23,28-30,32-33,35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/f/h46H

InChI_3D 1S/C45H55NO15/c1-23-28(58-39(53)32(50)33(26-16-12-10-13-17-26)59-40(54)46-41(4,5)6)21-45(55)37(60-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)61-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,23,28-30,32-33,35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/b34-31+/t23-,28-,29-,30+,32+,33-,35-,37-,43+,44-,45+/m0/s1

AuxInfo 1/1/N:34,35,36,40,41,42,37,38,39,2,1,5,6,3,4,9,10,7,8,22,21,23,14,17,18,12,11,25,28,27,13,44,43,24,26,15,29,16,19,20,45,30,31,33,32,46,49,50,54,56,47,48,51,52,55,53,58,59,61,57,60/E:(4,5,6)(7,8)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;;w13s15;s14s21;;s22;s22;s26;s13;s15s26s28;s21s29s30;s23s26s27;s14;s17;s18;s30;s30;s31;;;;s12;s19s43;s40s41s42;s20s45;d15;d16;d17;d18;d19;d20;s23s27;s28;s32;s44;s16s29;s17s24;s19s25;s18s33;s20s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s21;s21;s22;s22;s23;s23;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;s42;s43;s44;s46;s54;s55;s56;/rC:6.8851,-3.3706,0;-5.7963,-2.4227,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-5.0333,-1.7762,0;-5.6236,-3.4077,0;6.0139,-1.87,0;5.1499,-3.3746,0;-4.0881,-2.1181,0;-4.6783,-3.7496,0;5.1417,-2.3695,0;-3.9058,-3.1066,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;-1.9561,-5.4071,0;.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;-1.7228,.7046,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;.317,-6.7611,0;.4375,-5.352,0;-1.0921,-6.6406,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-.3273,-5.9963,0;-.9716,-5.2315,0;3.0742,3.3266,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-2.2963,-6.3474,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-2.6004,-4.6423,0;7.3187,-3.6196,0;-6.2665,-2.2526,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-5.1218,-1.284,0;-6.0064,-3.7293,0;6.0143,-1.37,0;4.7182,-3.6269,0;-3.7067,-1.7948,0;-4.592,-4.2421,0;-.1729,1.4811,0;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;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;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;-.0654,-7.0832,0;.6993,-6.4389,0;.6391,-7.1435,0;.7596,-5.7344,0;.1153,-4.9696,0;.8199,-5.0299,0;-1.4143,-6.2582,0;-.77,-7.023,0;-1.4745,-6.9627,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-.8015,-4.7613,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates CHEMBL101429_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101429_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101429_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101429_t1.sdf

Formula	C₄₅H₅₅NO₁₅
MW	849.93
InChIKey	BKXFNAIKSQDSOH-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	16
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.98
logP	4.4264
PSA	230.52
MR	214.991
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.87762
PM7_Total_Energy_ev	-10884.30185
PM7_Electronic_Energy_ev	-156894.36268
PM7_Dipole_Debye	6.37085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	638.38
PM7_COSMO_Volue_cubic_ang	1002.43
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.9567797079556897
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butylcarbamoyloxy)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)OC(=O)NC(C)(C)C)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	O=C(NC(C)(C)C)O[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1
InChI	1/C45H55NO15/c1-23-28(58-39(53)32(50)33(26-16-12-10-13-17-26)59-40(54)46-41(4,5)6)21-45(55)37(60-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)61-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,23,28-30,32-33,35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/f/h46H
InChI_3D	1S/C45H55NO15/c1-23-28(58-39(53)32(50)33(26-16-12-10-13-17-26)59-40(54)46-41(4,5)6)21-45(55)37(60-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)61-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,23,28-30,32-33,35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/b34-31+/t23-,28-,29-,30+,32+,33-,35-,37-,43+,44-,45+/m0/s1
AuxInfo	1/1/N:34,35,36,40,41,42,37,38,39,2,1,5,6,3,4,9,10,7,8,22,21,23,14,17,18,12,11,25,28,27,13,44,43,24,26,15,29,16,19,20,45,30,31,33,32,46,49,50,54,56,47,48,51,52,55,53,58,59,61,57,60/E:(4,5,6)(7,8)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;;w13s15;s14s21;;s22;s22;s26;s13;s15s26s28;s21s29s30;s23s26s27;s14;s17;s18;s30;s30;s31;;;;s12;s19s43;s40s41s42;s20s45;d15;d16;d17;d18;d19;d20;s23s27;s28;s32;s44;s16s29;s17s24;s19s25;s18s33;s20s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s21;s21;s22;s22;s23;s23;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;s42;s43;s44;s46;s54;s55;s56;/rC:6.8851,-3.3706,0;-5.7963,-2.4227,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-5.0333,-1.7762,0;-5.6236,-3.4077,0;6.0139,-1.87,0;5.1499,-3.3746,0;-4.0881,-2.1181,0;-4.6783,-3.7496,0;5.1417,-2.3695,0;-3.9058,-3.1066,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;-1.9561,-5.4071,0;.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;-1.7228,.7046,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;.317,-6.7611,0;.4375,-5.352,0;-1.0921,-6.6406,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-.3273,-5.9963,0;-.9716,-5.2315,0;3.0742,3.3266,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-2.2963,-6.3474,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-2.6004,-4.6423,0;7.3187,-3.6196,0;-6.2665,-2.2526,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-5.1218,-1.284,0;-6.0064,-3.7293,0;6.0143,-1.37,0;4.7182,-3.6269,0;-3.7067,-1.7948,0;-4.592,-4.2421,0;-.1729,1.4811,0;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;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;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;-.0654,-7.0832,0;.6993,-6.4389,0;.6391,-7.1435,0;.7596,-5.7344,0;.1153,-4.9696,0;.8199,-5.0299,0;-1.4143,-6.2582,0;-.77,-7.023,0;-1.4745,-6.9627,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-.8015,-4.7613,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	CHEMBL101429_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101429_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101429_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101429_t1.sdf