CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190673 (2532917)

Formula C₃₀H₃₆O₆

MW 492.61

InChIKey HWXCNTCYDPTRQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.0592

PSA 93.06

MR 135.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.4332

PM7_Total_Energy_ev -5942.2169

PM7_Electronic_Energy_ev -62142.80413

PM7_Dipole_Debye 3.47702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 462.5

PM7_COSMO_Volue_cubic_ang 590.85

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 2.6688639054861487

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl] (~{E})-3-phenylbut-2-enoate

SMILES c1ccc(cc1)C(=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5C(C4(OC6)O)O)(C)C)C

Canonical_SMILES O=C(/C=C(/c1ccccc1)C)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C

InChI 1/C30H36O6/c1-17(19-9-6-5-7-10-19)15-22(31)36-26-20-11-12-21-28-14-8-13-27(3,4)23(28)25(33)30(34,35-16-28)29(21,26)24(32)18(20)2/h5-7,9-10,15,20-21,23,25-26,33-34H,2,8,11-14,16H2,1,3-4H3

InChI_3D 1S/C30H36O6/c1-17(19-9-6-5-7-10-19)15-22(31)36-26-20-11-12-21-28-14-8-13-27(3,4)23(28)25(33)30(34,35-16-28)29(21,26)24(32)18(20)2/h5-7,9-10,15,20-21,23,25-26,33-34H,2,8,11-14,16H2,1,3-4H3/b17-15+/t20-,21-,23+,25-,26+,28+,29-,30+/m0/s1

AuxInfo 1/0/N:28,9,29,30,1,2,3,13,4,5,14,15,17,16,10,18,11,7,6,19,20,12,21,8,23,22,26,25,24,27,32,31,34,35,33,36/E:(3,4)(6,7)(9,10)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s6w10;s10;;;s14;s13;s13;;s7s14;s15;;s19;s21;s8s20s22;s16s18s20s21;s17s21;s23s24;s11;s26;s26;d8;d12;s18s27;s23;s27;s12s22;s1;s2;s3;s4;s5;s9;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3308,7.5694,0;1.0739,8.2385,0;-.6474,7.7773,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;2.6444,6.1562,0;2.0408,5.4938,0;2.7938,6.1518,0;2.749,7.1508,0;3.4535,5.5685,0;2.4354,4.1672,0;.7375,6.6559,0;2.749,7.1508,0;4.4715,6.9697,0;1.732,6.7604,0;4.367,5.9752,0;1.94,7.7385,0;3.6625,7.5575,0;4.367,5.9752,0;3.4535,5.5685,0;-.866,3.5104,0;4.7904,4.2772,0;6.1127,6.0973,0;.9694,9.2331,0;0,5.0104,0;3.3489,4.5739,0;4.6089,5.0049,0;3.558,6.563,0;1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8019,8.2529,0;-.9819,7.4058,0;1.299,3.2604,0;2.1638,6.2941,0;2.4253,5.7068,0;1.8443,5.0341,0;2.4453,5.1999,0;3.0308,5.7115,0;3.2758,6.2848,0;2.628,7.6359,0;2.2502,7.1159,0;3.0938,5.2211,0;3.7331,5.1539,0;2.0757,3.8199,0;2.715,3.7527,0;.4142,6.2745,0;2.8012,7.648,0;4.9283,7.1731,0;2.2293,6.7081,0;4.8658,6.0101,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.2755,4.3981,0;4.3052,4.1562,0;4.9113,3.792,0;6.1476,5.5985,0;6.0779,6.596,0;6.6115,6.1321,0;5.0896,4.8671,0;4.0148,6.7663,0;

Duplicates CHEMBL5190673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190673.sdf

Formula	C₃₀H₃₆O₆
MW	492.61
InChIKey	HWXCNTCYDPTRQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.0592
PSA	93.06
MR	135.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.4332
PM7_Total_Energy_ev	-5942.2169
PM7_Electronic_Energy_ev	-62142.80413
PM7_Dipole_Debye	3.47702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	462.5
PM7_COSMO_Volue_cubic_ang	590.85
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	2.6688639054861487
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl] (~{E})-3-phenylbut-2-enoate
SMILES	c1ccc(cc1)C(=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5C(C4(OC6)O)O)(C)C)C
Canonical_SMILES	O=C(/C=C(/c1ccccc1)C)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C
InChI	1/C30H36O6/c1-17(19-9-6-5-7-10-19)15-22(31)36-26-20-11-12-21-28-14-8-13-27(3,4)23(28)25(33)30(34,35-16-28)29(21,26)24(32)18(20)2/h5-7,9-10,15,20-21,23,25-26,33-34H,2,8,11-14,16H2,1,3-4H3
InChI_3D	1S/C30H36O6/c1-17(19-9-6-5-7-10-19)15-22(31)36-26-20-11-12-21-28-14-8-13-27(3,4)23(28)25(33)30(34,35-16-28)29(21,26)24(32)18(20)2/h5-7,9-10,15,20-21,23,25-26,33-34H,2,8,11-14,16H2,1,3-4H3/b17-15+/t20-,21-,23+,25-,26+,28+,29-,30+/m0/s1
AuxInfo	1/0/N:28,9,29,30,1,2,3,13,4,5,14,15,17,16,10,18,11,7,6,19,20,12,21,8,23,22,26,25,24,27,32,31,34,35,33,36/E:(3,4)(6,7)(9,10)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s6w10;s10;;;s14;s13;s13;;s7s14;s15;;s19;s21;s8s20s22;s16s18s20s21;s17s21;s23s24;s11;s26;s26;d8;d12;s18s27;s23;s27;s12s22;s1;s2;s3;s4;s5;s9;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3308,7.5694,0;1.0739,8.2385,0;-.6474,7.7773,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;2.6444,6.1562,0;2.0408,5.4938,0;2.7938,6.1518,0;2.749,7.1508,0;3.4535,5.5685,0;2.4354,4.1672,0;.7375,6.6559,0;2.749,7.1508,0;4.4715,6.9697,0;1.732,6.7604,0;4.367,5.9752,0;1.94,7.7385,0;3.6625,7.5575,0;4.367,5.9752,0;3.4535,5.5685,0;-.866,3.5104,0;4.7904,4.2772,0;6.1127,6.0973,0;.9694,9.2331,0;0,5.0104,0;3.3489,4.5739,0;4.6089,5.0049,0;3.558,6.563,0;1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8019,8.2529,0;-.9819,7.4058,0;1.299,3.2604,0;2.1638,6.2941,0;2.4253,5.7068,0;1.8443,5.0341,0;2.4453,5.1999,0;3.0308,5.7115,0;3.2758,6.2848,0;2.628,7.6359,0;2.2502,7.1159,0;3.0938,5.2211,0;3.7331,5.1539,0;2.0757,3.8199,0;2.715,3.7527,0;.4142,6.2745,0;2.8012,7.648,0;4.9283,7.1731,0;2.2293,6.7081,0;4.8658,6.0101,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.2755,4.3981,0;4.3052,4.1562,0;4.9113,3.792,0;6.1476,5.5985,0;6.0779,6.596,0;6.6115,6.1321,0;5.0896,4.8671,0;4.0148,6.7663,0;
Duplicates	CHEMBL5190673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190673.sdf