CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194663 (2537296)

Formula C₂₄H₂₈O₉

MW 460.48

InChIKey UAZZFNDNONFMAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.2725

PSA 139.59

MR 111.567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.15459

PM7_Total_Energy_ev -5983.60743

PM7_Electronic_Energy_ev -56217.82308

PM7_Dipole_Debye 4.62607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 409.15

PM7_COSMO_Volue_cubic_ang 517.7

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 9.708

PM7_Global_Hardness_ev 4.854

PM7_Global_Softness_ev 0.20601565718994644

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.2135

PM7_Electrophilicity_ev 2.447041203131438

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

SMILES c1ccc(cc1)CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)O)C)O)C

Canonical_SMILES O=C(O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)O)C)CCc1ccccc1

InChI 1/C24H28O9/c1-13-10-15(32-17(25)9-8-14-6-4-3-5-7-14)24(30)21(2)12-31-20(28)23(21,29)16-11-22(13,24)18(26)19(27)33-16/h3-7,13,15-16,18,26,29-30H,8-12H2,1-2H3

InChI_3D 1S/C24H28O9/c1-13-10-15(32-17(25)9-8-14-6-4-3-5-7-14)24(30)21(2)12-31-20(28)23(21,29)16-11-22(13,24)18(26)19(27)33-16/h3-7,13,15-16,18,26,29-30H,8-12H2,1-2H3/t13-,15-,16-,18+,21-,22+,23-,24+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,23,24,10,11,12,14,6,16,15,9,13,7,8,19,18,17,20,27,30,25,26,31,32,28,33,29/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s10;s11;s10;s8s15;s11s13s14;s12s17;s16s18s19;s14;s19;s6;s9s23;d7;d8;d9;s8s12;s7s15;s13;s17;s20;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.5145,7.8423,0;3.8496,5.5378,0;0,5.0104,0;.6581,8.2385,0;3.2618,8.1739,0;2.2404,5.3687,0;6.2092,8.5617,0;1.5241,8.7385,0;3.8496,7.3649,0;.866,7.2604,0;3.4429,6.4514,0;2.2673,8.0694,0;2.4483,6.3469,0;1.8605,7.1559,0;.4955,10.1543,0;3.6193,5.0464,0;0,3.0104,0;0,4.0104,0;5.7902,6.8811,0;4.8277,5.3299,0;-.866,5.5104,0;3.1064,4.8687,0;4.5442,8.0843,0;5.4899,9.2563,0;2.8551,7.2604,0;1.3605,6.2898,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1826,8.084,0;.4547,8.6953,0;3.124,8.6546,0;3.7112,8.3931,0;2.0371,4.9119,0;1.7649,5.5232,0;6.5689,8.2144,0;1.8957,9.0731,0;4.2641,7.0853,0;.3688,7.2081,0;.9,10.4482,0;.091,9.8604,0;.2016,10.5588,0;3.2477,4.7118,0;3.9909,5.3809,0;3.9539,4.6748,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.0092,9.1185,0;2.3578,7.2081,0;.8605,6.2898,0;

Duplicates CHEMBL5194663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194663.sdf

Formula	C₂₄H₂₈O₉
MW	460.48
InChIKey	UAZZFNDNONFMAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.2725
PSA	139.59
MR	111.567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.15459
PM7_Total_Energy_ev	-5983.60743
PM7_Electronic_Energy_ev	-56217.82308
PM7_Dipole_Debye	4.62607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	409.15
PM7_COSMO_Volue_cubic_ang	517.7
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	9.708
PM7_Global_Hardness_ev	4.854
PM7_Global_Softness_ev	0.20601565718994644
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.2135
PM7_Electrophilicity_ev	2.447041203131438
OPENEYE_Name	[(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,10,14-trihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] 3-phenylpropanoate
SMILES	c1ccc(cc1)CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)O)C)O)C
Canonical_SMILES	O=C(O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)O)C)CCc1ccccc1
InChI	1/C24H28O9/c1-13-10-15(32-17(25)9-8-14-6-4-3-5-7-14)24(30)21(2)12-31-20(28)23(21,29)16-11-22(13,24)18(26)19(27)33-16/h3-7,13,15-16,18,26,29-30H,8-12H2,1-2H3
InChI_3D	1S/C24H28O9/c1-13-10-15(32-17(25)9-8-14-6-4-3-5-7-14)24(30)21(2)12-31-20(28)23(21,29)16-11-22(13,24)18(26)19(27)33-16/h3-7,13,15-16,18,26,29-30H,8-12H2,1-2H3/t13-,15-,16-,18+,21-,22+,23-,24+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,23,24,10,11,12,14,6,16,15,9,13,7,8,19,18,17,20,27,30,25,26,31,32,28,33,29/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s10;s11;s10;s8s15;s11s13s14;s12s17;s16s18s19;s14;s19;s6;s9s23;d7;d8;d9;s8s12;s7s15;s13;s17;s20;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.5145,7.8423,0;3.8496,5.5378,0;0,5.0104,0;.6581,8.2385,0;3.2618,8.1739,0;2.2404,5.3687,0;6.2092,8.5617,0;1.5241,8.7385,0;3.8496,7.3649,0;.866,7.2604,0;3.4429,6.4514,0;2.2673,8.0694,0;2.4483,6.3469,0;1.8605,7.1559,0;.4955,10.1543,0;3.6193,5.0464,0;0,3.0104,0;0,4.0104,0;5.7902,6.8811,0;4.8277,5.3299,0;-.866,5.5104,0;3.1064,4.8687,0;4.5442,8.0843,0;5.4899,9.2563,0;2.8551,7.2604,0;1.3605,6.2898,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1826,8.084,0;.4547,8.6953,0;3.124,8.6546,0;3.7112,8.3931,0;2.0371,4.9119,0;1.7649,5.5232,0;6.5689,8.2144,0;1.8957,9.0731,0;4.2641,7.0853,0;.3688,7.2081,0;.9,10.4482,0;.091,9.8604,0;.2016,10.5588,0;3.2477,4.7118,0;3.9909,5.3809,0;3.9539,4.6748,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.0092,9.1185,0;2.3578,7.2081,0;.8605,6.2898,0;
Duplicates	CHEMBL5194663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194663.sdf