CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103251_t1 (3352)

Formula C₄₅H₅₅NO₁₆

MW 865.93

InChIKey INVWESXNBRXDLH-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 20

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 17

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 3.09

logP 3.3377

PSA 247.59

MR 215.665

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -624.60954

PM7_Total_Energy_ev -11180.0924

PM7_Electronic_Energy_ev -161878.34724

PM7_Dipole_Debye 3.50287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 641.72

PM7_COSMO_Volue_cubic_ang 1015.98

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 3.060459697172122

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

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

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

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/h9-18,27-32,34-35,37,49,51,56H,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/h9-18,27-32,34-35,37,49,51,56H,19-22H2,1-8H3,(H,46,55)/t27-,28-,29-,30+,31+,32-,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;;s13;;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;d24;s28;s32;s44;s16s29;s19s25;s17s33;s18s42;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;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;s43;s44;s46;s55;s56;s57;/rC:6.8851,-3.3706,0;-1.9107,-7.8273,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-2.5572,-7.0643,0;-.9257,-7.6545,0;6.0139,-1.87,0;5.1499,-3.3746,0;-2.2152,-6.1191,0;-.5837,-6.7093,0;5.1417,-2.3695,0;-1.2267,-5.9368,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-3.3516,1.2938,0;.049,-2.4104,0;-1.7473,-2.9665,0;.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;-4.336,1.1182,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-4.2173,-3.9149,0;-2.8082,-4.0354,0;-4.0968,-2.5058,0;-1.7228,.7046,0;-.6314,-4.2911,0;-.2912,-3.3508,0;-3.4525,-3.2706,0;-1.5718,-3.9509,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-3.0114,2.2342,0;1.0334,-2.2348,0;-.9826,-2.3222,0;5.7182,-.1594,0;1.2361,3.3041,0;5.4717,3.5692,0;2.004,-.9663,0;.6491,-3.691,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-2.7073,.529,0;-2.6877,-2.6263,0;7.3187,-3.6196,0;-2.0808,-8.2974,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-3.0493,-7.1528,0;-.6041,-8.0374,0;6.0143,-1.37,0;4.7182,-3.6269,0;-2.5385,-5.7376,0;-.0912,-6.623,0;.5563,1.9096,0;-.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;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;-4.4238,1.6105,0;-4.2482,.626,0;-4.8283,1.0304,0;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;-4.5394,-3.5325,0;-3.8951,-4.2972,0;-4.5997,-4.237,0;-3.1906,-4.3575,0;-2.4258,-3.7132,0;-2.4861,-4.4178,0;-4.4792,-2.8279,0;-3.7144,-2.1836,0;-4.4189,-2.1234,0;-1.8106,1.1969,0;-1.635,.2124,0;-.1612,-4.4612,0;-.7614,-3.1807,0;-1.9542,-4.2731,0;5.3015,4.0394,0;2.4868,-1.0964,0;1.0315,-3.3688,0;

Duplicates CHEMBL103251_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t1.sdf

Formula	C₄₅H₅₅NO₁₆
MW	865.93
InChIKey	INVWESXNBRXDLH-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	20
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	17
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	3.09
logP	3.3377
PSA	247.59
MR	215.665
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-624.60954
PM7_Total_Energy_ev	-11180.0924
PM7_Electronic_Energy_ev	-161878.34724
PM7_Dipole_Debye	3.50287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	641.72
PM7_COSMO_Volue_cubic_ang	1015.98
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	3.060459697172122
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},13~{S},14~{S},15~{S})-4-acetoxy-14-(acetoxymethyl)-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadecan-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)COC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	CC(=O)OC[C@H]1[C@@H](OC(=O)[C@@H]([C@H](c2ccccc2)NC(=O)OC(C)(C)C)O)C[C@@]2(C([C@H]1C(=O)C(=O)[C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1O)OC(=O)C)C)(C)C)O
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/h9-18,27-32,34-35,37,49,51,56H,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/h9-18,27-32,34-35,37,49,51,56H,19-22H2,1-8H3,(H,46,55)/t27-,28-,29-,30+,31+,32-,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;;s13;;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;d24;s28;s32;s44;s16s29;s19s25;s17s33;s18s42;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;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;s43;s44;s46;s55;s56;s57;/rC:6.8851,-3.3706,0;-1.9107,-7.8273,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-2.5572,-7.0643,0;-.9257,-7.6545,0;6.0139,-1.87,0;5.1499,-3.3746,0;-2.2152,-6.1191,0;-.5837,-6.7093,0;5.1417,-2.3695,0;-1.2267,-5.9368,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-3.3516,1.2938,0;.049,-2.4104,0;-1.7473,-2.9665,0;.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;-4.336,1.1182,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-4.2173,-3.9149,0;-2.8082,-4.0354,0;-4.0968,-2.5058,0;-1.7228,.7046,0;-.6314,-4.2911,0;-.2912,-3.3508,0;-3.4525,-3.2706,0;-1.5718,-3.9509,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-3.0114,2.2342,0;1.0334,-2.2348,0;-.9826,-2.3222,0;5.7182,-.1594,0;1.2361,3.3041,0;5.4717,3.5692,0;2.004,-.9663,0;.6491,-3.691,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-2.7073,.529,0;-2.6877,-2.6263,0;7.3187,-3.6196,0;-2.0808,-8.2974,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-3.0493,-7.1528,0;-.6041,-8.0374,0;6.0143,-1.37,0;4.7182,-3.6269,0;-2.5385,-5.7376,0;-.0912,-6.623,0;.5563,1.9096,0;-.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;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;-4.4238,1.6105,0;-4.2482,.626,0;-4.8283,1.0304,0;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;-4.5394,-3.5325,0;-3.8951,-4.2972,0;-4.5997,-4.237,0;-3.1906,-4.3575,0;-2.4258,-3.7132,0;-2.4861,-4.4178,0;-4.4792,-2.8279,0;-3.7144,-2.1836,0;-4.4189,-2.1234,0;-1.8106,1.1969,0;-1.635,.2124,0;-.1612,-4.4612,0;-.7614,-3.1807,0;-1.9542,-4.2731,0;5.3015,4.0394,0;2.4868,-1.0964,0;1.0315,-3.3688,0;
Duplicates	CHEMBL103251_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103251_t1.sdf