CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190527 (2532764)

Formula C₂₇H₃₂O₆

MW 452.55

InChIKey JSRCFFYSRRTXGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.2913

PSA 85.97

MR 121.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.60529

PM7_Total_Energy_ev -5518.78072

PM7_Electronic_Energy_ev -54204.1289

PM7_Dipole_Debye 2.31762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 427.98

PM7_COSMO_Volue_cubic_ang 542.63

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.930372055803841

OPENEYE_Name [(1~{S},2~{S},5~{S},8~{R},9~{R},11~{R},18~{R})-9-hydroxy-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-(2-furyl)prop-2-enoate

SMILES c1cc(oc1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5CC4(OC6)O)(C)C

Canonical_SMILES O=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]2C1)(C)C)/C=C/c1ccco1

InChI 1/C27H32O6/c1-16-18-8-9-19-25-12-5-11-24(2,3)20(25)14-26(30,32-15-25)27(19,22(16)29)23(18)33-21(28)10-7-17-6-4-13-31-17/h4,6-7,10,13,18-20,23,30H,1,5,8-9,11-12,14-15H2,2-3H3

InChI_3D 1S/C27H32O6/c1-16-18-8-9-19-25-12-5-11-24(2,3)20(25)14-26(30,32-15-25)27(19,22(16)29)23(18)33-21(28)10-7-17-6-4-13-31-17/h4,6-7,10,13,18-20,23,30H,1,5,8-9,11-12,14-15H2,2-3H3/b10-7+/t18-,19-,20+,23+,25+,26+,27-/m0/s1

AuxInfo 1/0/N:7,26,27,1,11,2,8,12,13,9,15,14,3,16,17,5,4,18,19,20,10,6,21,24,23,25,22,29,28,32,30,31,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;d5;s4;w8;s9;;;s12;s11;s11;;;s5s12;s13;s16;s18;s6s19s21;s14s17s19s20;s15s20;s16s22;s24;s24;d6;d10;s3s4;s17s25;s25;s10s21;s1;s2;s3;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s32;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.418,2.5782,0;8.2834,2.077,0;7.3149,3.5729,0;2.9784,1.4902,0;3.7206,.8201,0;4.6721,1.1278,0;6.7853,-.058,0;5.9693,.3126,0;6.827,-.2015,0;7.7637,.1485,0;6.4749,-1.0086,0;7.143,-1.7527,0;4.8284,-.4711,0;6.674,1.9101,0;7.7637,.1485,0;8.1215,-1.5462,0;7.0794,.996,0;8.0741,1.0992,0;8.4318,-.5955,0;7.143,-1.7527,0;6.4749,-1.0086,0;5.6576,-2.678,0;7.7963,-3.3762,0;9.1975,2.4825,0;4.8814,2.1056,0;.5008,1.5426,0;5.4965,-1.2152,0;7.4534,-.8021,0;5.4143,.4576,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;7.7198,3.8662,0;6.8584,3.7769,0;3.083,1.9792,0;3.616,.3311,0;6.7685,.4417,0;6.2903,.0123,0;5.4713,.3581,0;5.8141,-.1627,0;6.481,-.5624,0;7.1019,-.6192,0;8.1881,.4129,0;7.5771,.6124,0;6.0338,-.7733,0;6.1666,-1.4022,0;6.7186,-2.0171,0;7.3297,-2.2166,0;4.3873,-.2357,0;4.52,-.8646,0;6.2116,2.1004,0;8.2529,.2518,0;8.4555,-1.9182,0;7.1827,.5068,0;5.3933,-2.2536,0;5.922,-3.1024,0;5.2333,-2.9423,0;7.3325,-3.5628,0;8.2602,-3.1895,0;7.983,-3.84,0;7.7874,-1.1741,0;

Duplicates CHEMBL5190527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190527.sdf

Formula	C₂₇H₃₂O₆
MW	452.55
InChIKey	JSRCFFYSRRTXGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.2913
PSA	85.97
MR	121.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.60529
PM7_Total_Energy_ev	-5518.78072
PM7_Electronic_Energy_ev	-54204.1289
PM7_Dipole_Debye	2.31762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	427.98
PM7_COSMO_Volue_cubic_ang	542.63
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.930372055803841
OPENEYE_Name	[(1~{S},2~{S},5~{S},8~{R},9~{R},11~{R},18~{R})-9-hydroxy-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-(2-furyl)prop-2-enoate
SMILES	c1cc(oc1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5CC4(OC6)O)(C)C
Canonical_SMILES	O=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]2C1)(C)C)/C=C/c1ccco1
InChI	1/C27H32O6/c1-16-18-8-9-19-25-12-5-11-24(2,3)20(25)14-26(30,32-15-25)27(19,22(16)29)23(18)33-21(28)10-7-17-6-4-13-31-17/h4,6-7,10,13,18-20,23,30H,1,5,8-9,11-12,14-15H2,2-3H3
InChI_3D	1S/C27H32O6/c1-16-18-8-9-19-25-12-5-11-24(2,3)20(25)14-26(30,32-15-25)27(19,22(16)29)23(18)33-21(28)10-7-17-6-4-13-31-17/h4,6-7,10,13,18-20,23,30H,1,5,8-9,11-12,14-15H2,2-3H3/b10-7+/t18-,19-,20+,23+,25+,26+,27-/m0/s1
AuxInfo	1/0/N:7,26,27,1,11,2,8,12,13,9,15,14,3,16,17,5,4,18,19,20,10,6,21,24,23,25,22,29,28,32,30,31,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;d5;s4;w8;s9;;;s12;s11;s11;;;s5s12;s13;s16;s18;s6s19s21;s14s17s19s20;s15s20;s16s22;s24;s24;d6;d10;s3s4;s17s25;s25;s10s21;s1;s2;s3;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s32;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.418,2.5782,0;8.2834,2.077,0;7.3149,3.5729,0;2.9784,1.4902,0;3.7206,.8201,0;4.6721,1.1278,0;6.7853,-.058,0;5.9693,.3126,0;6.827,-.2015,0;7.7637,.1485,0;6.4749,-1.0086,0;7.143,-1.7527,0;4.8284,-.4711,0;6.674,1.9101,0;7.7637,.1485,0;8.1215,-1.5462,0;7.0794,.996,0;8.0741,1.0992,0;8.4318,-.5955,0;7.143,-1.7527,0;6.4749,-1.0086,0;5.6576,-2.678,0;7.7963,-3.3762,0;9.1975,2.4825,0;4.8814,2.1056,0;.5008,1.5426,0;5.4965,-1.2152,0;7.4534,-.8021,0;5.4143,.4576,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;7.7198,3.8662,0;6.8584,3.7769,0;3.083,1.9792,0;3.616,.3311,0;6.7685,.4417,0;6.2903,.0123,0;5.4713,.3581,0;5.8141,-.1627,0;6.481,-.5624,0;7.1019,-.6192,0;8.1881,.4129,0;7.5771,.6124,0;6.0338,-.7733,0;6.1666,-1.4022,0;6.7186,-2.0171,0;7.3297,-2.2166,0;4.3873,-.2357,0;4.52,-.8646,0;6.2116,2.1004,0;8.2529,.2518,0;8.4555,-1.9182,0;7.1827,.5068,0;5.3933,-2.2536,0;5.922,-3.1024,0;5.2333,-2.9423,0;7.3325,-3.5628,0;8.2602,-3.1895,0;7.983,-3.84,0;7.7874,-1.1741,0;
Duplicates	CHEMBL5190527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190527.sdf