CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103020_t0 (3128)

Formula C₄₀H₄₆O₁₄

MW 750.79

InChIKey UNCQAFYASAWAFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.09

logP 2.298

PSA 212.42

MR 187.604

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.33783

PM7_Total_Energy_ev -9666.80082

PM7_Electronic_Energy_ev -124901.65287

PM7_Dipole_Debye 10.27689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 594.63

PM7_COSMO_Volue_cubic_ang 877.19

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.8925751256281407

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-2,3-dihydroxy-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-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)O)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

InChI 1/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3

InChI_3D 1S/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1

AuxInfo 1/0/N:33,34,35,36,37,38,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,18,12,11,24,27,26,13,39,40,23,25,15,28,16,19,29,30,32,31,43,44,47,49,50,41,42,45,48,46,52,53,51,54/E:(4,5)(9,10)(11,12)(13,14)(15,16)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s18;s29;s29;s30;s12;s19s39;d15;d16;d17;d18;d19;s22s26;s27;s31;s39;s40;s16s28;s17s23;s19s24;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s47;s48;s49;s50;/rC:6.8851,-3.3706,0;-3.2843,-6.5328,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-2.2993,-6.36,0;-3.9308,-5.7698,0;6.0139,-1.87,0;5.1499,-3.3746,0;-1.9573,-5.4148,0;-3.5888,-4.8246,0;5.1417,-2.3695,0;-2.6004,-4.6423,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;.7217,3.8568,0;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;-.1632,4.3225,0;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;3.0742,3.3266,0;2.7592,-2,0;1.5675,4.3903,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-1.3198,-4.0421,0;-2.8603,-2.4214,0;3.6218,-.498,0;.7608,2.8576,0;-.5953,-1.6456,0;6.029,-.2431,0;7.3187,-3.6196,0;-3.4544,-7.0029,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-1.9777,-6.7429,0;-4.4229,-5.8583,0;6.0143,-1.37,0;4.7182,-3.6269,0;-1.4648,-5.3285,0;-3.9121,-4.4431,0;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;1.7656,2.8772,0;-.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;.0696,4.765,0;-.3961,3.8801,0;-.6057,4.5554,0;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;-2.7303,-3.5318,0;-1.4498,-2.9316,0;5.3015,4.0394,0;1.843,-2.0441,0;-.9374,-3.72,0;-2.9481,-1.9291,0;

Duplicates CHEMBL103020_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103020_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103020_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103020_t0.sdf

Formula	C₄₀H₄₆O₁₄
MW	750.79
InChIKey	UNCQAFYASAWAFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.09
logP	2.298
PSA	212.42
MR	187.604
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.33783
PM7_Total_Energy_ev	-9666.80082
PM7_Electronic_Energy_ev	-124901.65287
PM7_Dipole_Debye	10.27689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	594.63
PM7_COSMO_Volue_cubic_ang	877.19
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.8925751256281407
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-2,3-dihydroxy-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-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)O)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChI	1/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3
InChI_3D	1S/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
AuxInfo	1/0/N:33,34,35,36,37,38,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,18,12,11,24,27,26,13,39,40,23,25,15,28,16,19,29,30,32,31,43,44,47,49,50,41,42,45,48,46,52,53,51,54/E:(4,5)(9,10)(11,12)(13,14)(15,16)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s18;s29;s29;s30;s12;s19s39;d15;d16;d17;d18;d19;s22s26;s27;s31;s39;s40;s16s28;s17s23;s19s24;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s47;s48;s49;s50;/rC:6.8851,-3.3706,0;-3.2843,-6.5328,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-2.2993,-6.36,0;-3.9308,-5.7698,0;6.0139,-1.87,0;5.1499,-3.3746,0;-1.9573,-5.4148,0;-3.5888,-4.8246,0;5.1417,-2.3695,0;-2.6004,-4.6423,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;.7217,3.8568,0;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;-.1632,4.3225,0;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;3.0742,3.3266,0;2.7592,-2,0;1.5675,4.3903,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-1.3198,-4.0421,0;-2.8603,-2.4214,0;3.6218,-.498,0;.7608,2.8576,0;-.5953,-1.6456,0;6.029,-.2431,0;7.3187,-3.6196,0;-3.4544,-7.0029,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-1.9777,-6.7429,0;-4.4229,-5.8583,0;6.0143,-1.37,0;4.7182,-3.6269,0;-1.4648,-5.3285,0;-3.9121,-4.4431,0;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;1.7656,2.8772,0;-.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;.0696,4.765,0;-.3961,3.8801,0;-.6057,4.5554,0;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;-2.7303,-3.5318,0;-1.4498,-2.9316,0;5.3015,4.0394,0;1.843,-2.0441,0;-.9374,-3.72,0;-2.9481,-1.9291,0;
Duplicates	CHEMBL103020_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103020_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103020_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103020_t0.sdf