CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185844 (2527649)

Formula C₂₆H₃₂O₁₁

MW 520.53

InChIKey NOKQIQSMACXDNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.89

logP 0.9374

PSA 147.05

MR 125.075

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.17221

PM7_Total_Energy_ev -6872.4985

PM7_Electronic_Energy_ev -68036.06421

PM7_Dipole_Debye 7.14492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 452.33

PM7_COSMO_Volue_cubic_ang 580.03

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.4335908035299583

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 2-(3,4,5-trimethoxyphenyl)acetate

SMILES c1c(cc(c(c1OC)OC)OC)CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C

Canonical_SMILES COc1cc(CC(=O)O[C@@]23C(=O)OC[C@@]3(C)[C@@]3([C@@]4(C[C@H]2OC(=O)[C@@H]4O)[C@@H](CC3)C)O)cc(c1OC)OC

InChI 1/C26H32O11/c1-13-6-7-25(31)23(2)12-35-22(30)26(23,17-11-24(13,25)20(28)21(29)36-17)37-18(27)10-14-8-15(32-3)19(34-5)16(9-14)33-4/h8-9,13,17,20,28,31H,6-7,10-12H2,1-5H3

InChI_3D 1S/C26H32O11/c1-13-6-7-25(31)23(2)12-35-22(30)26(23,17-11-24(13,25)20(28)21(29)36-17)37-18(27)10-14-8-15(32-3)19(34-5)16(9-14)33-4/h8-9,13,17,20,28,31H,6-7,10-12H2,1-5H3/t13-,17-,20+,23+,24+,25+,26-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,10,11,1,2,26,12,13,15,3,4,5,16,9,6,14,7,8,19,18,20,17,29,32,27,28,33,34,35,36,30,31,37/E:(3,4)(8,9)(15,16)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;;;;s3s9;d7;d8;d9;s8s13;s7s16;s14;s20;s4s23;s5s24;s6s25;s9s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.257,-2.1783,0;-.0475,-3.8433,0;0,-2,0;2.6532,-7.0347,0;1.675,-6.8268,0;2.5886,-4.431,0;-.2167,-5.4524,0;2.9763,-1.4836,0;3.1532,-6.1687,0;1.7796,-3.8433,0;.866,-4.25,0;2.4841,-5.4256,0;.7615,-5.2445,0;1.5705,-5.8323,0;4.569,-7.1973,0;1.675,-4.8378,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;1.2957,-1.9027,0;-.2554,-2.8651,0;-.866,-2.5,0;-.7167,-4.5864,0;2.4989,-3.1486,0;3.671,-2.203,0;.055,-6.7073,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.4987,-7.5103,0;3.11,-7.2381,0;1.175,-6.8268,0;1.6228,-7.3241,0;3.0692,-4.5689,0;2.8078,-3.9817,0;-.6734,-5.6558,0;-.0621,-5.928,0;2.629,-1.124,0;3.4878,-5.7971,0;1.5,-3.4287,0;4.2751,-7.6018,0;4.8629,-6.7928,0;4.9735,-7.4912,0;1.8784,-5.2946,0;1.4717,-4.381,0;2.1318,-4.6344,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;3.5332,-2.6836,0;.055,-7.2073,0;

Duplicates CHEMBL5185844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185844.sdf

Formula	C₂₆H₃₂O₁₁
MW	520.53
InChIKey	NOKQIQSMACXDNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.89
logP	0.9374
PSA	147.05
MR	125.075
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.17221
PM7_Total_Energy_ev	-6872.4985
PM7_Electronic_Energy_ev	-68036.06421
PM7_Dipole_Debye	7.14492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	452.33
PM7_COSMO_Volue_cubic_ang	580.03
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.4335908035299583
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILES	c1c(cc(c(c1OC)OC)OC)CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C
Canonical_SMILES	COc1cc(CC(=O)O[C@@]23C(=O)OC[C@@]3(C)[C@@]3([C@@]4(C[C@H]2OC(=O)[C@@H]4O)[C@@H](CC3)C)O)cc(c1OC)OC
InChI	1/C26H32O11/c1-13-6-7-25(31)23(2)12-35-22(30)26(23,17-11-24(13,25)20(28)21(29)36-17)37-18(27)10-14-8-15(32-3)19(34-5)16(9-14)33-4/h8-9,13,17,20,28,31H,6-7,10-12H2,1-5H3
InChI_3D	1S/C26H32O11/c1-13-6-7-25(31)23(2)12-35-22(30)26(23,17-11-24(13,25)20(28)21(29)36-17)37-18(27)10-14-8-15(32-3)19(34-5)16(9-14)33-4/h8-9,13,17,20,28,31H,6-7,10-12H2,1-5H3/t13-,17-,20+,23+,24+,25+,26-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,10,11,1,2,26,12,13,15,3,4,5,16,9,6,14,7,8,19,18,20,17,29,32,27,28,33,34,35,36,30,31,37/E:(3,4)(8,9)(15,16)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;;;;s3s9;d7;d8;d9;s8s13;s7s16;s14;s20;s4s23;s5s24;s6s25;s9s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.257,-2.1783,0;-.0475,-3.8433,0;0,-2,0;2.6532,-7.0347,0;1.675,-6.8268,0;2.5886,-4.431,0;-.2167,-5.4524,0;2.9763,-1.4836,0;3.1532,-6.1687,0;1.7796,-3.8433,0;.866,-4.25,0;2.4841,-5.4256,0;.7615,-5.2445,0;1.5705,-5.8323,0;4.569,-7.1973,0;1.675,-4.8378,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;1.2957,-1.9027,0;-.2554,-2.8651,0;-.866,-2.5,0;-.7167,-4.5864,0;2.4989,-3.1486,0;3.671,-2.203,0;.055,-6.7073,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.4987,-7.5103,0;3.11,-7.2381,0;1.175,-6.8268,0;1.6228,-7.3241,0;3.0692,-4.5689,0;2.8078,-3.9817,0;-.6734,-5.6558,0;-.0621,-5.928,0;2.629,-1.124,0;3.4878,-5.7971,0;1.5,-3.4287,0;4.2751,-7.6018,0;4.8629,-6.7928,0;4.9735,-7.4912,0;1.8784,-5.2946,0;1.4717,-4.381,0;2.1318,-4.6344,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;3.5332,-2.6836,0;.055,-7.2073,0;
Duplicates	CHEMBL5185844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185844.sdf