CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199670 (2542656)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey JSWSSIITSSRKRV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.2273

PSA 66.76

MR 90.3746

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.7477

PM7_Total_Energy_ev -4016.3411

PM7_Electronic_Energy_ev -37042.76736

PM7_Dipole_Debye 3.69972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 306.46

PM7_COSMO_Volue_cubic_ang 400.26

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 1.9568148992683172

OPENEYE_Name (1~{S},2~{S},3~{R},6~{R},7~{S},10~{R},11~{R},15~{S},16~{R})-2,15-dihydroxy-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadec-13-en-4-one

SMILES C1=C(C(C23C4C(=O)CC(C5(C4(C(O2)C(C3C1)(CC5)C)O)C)C)O)C

Canonical_SMILES O=C1C[C@@H](C)[C@]2([C@]3([C@@H]1[C@@]14O[C@H]3[C@@]([C@H]4CC=C([C@@H]1O)C)(CC2)C)O)C

InChI 1/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)9-12(21)14-19(13,15(10)22)24-16(17)20(14,18)23/h5,11,13-16,22-23H,6-9H2,1-4H3

InChI_3D 1S/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)9-12(21)14-19(13,15(10)22)24-16(17)20(14,18)23/h5,11,13-16,22-23H,6-9H2,1-4H3/t11-,13-,14+,15+,16+,17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,4,6,7,5,2,11,3,10,9,8,12,13,14,15,16,21,23,24,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s6;s2;s3;s4;s5;;s6s10s12;s7s11;s8s9s10;s9s12s14;s2;s11;s13;s14;d3;s12s15;s8;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-.5,.866,0;1,1.7321,0;5.2226,2.1063,0;1.5,.866,0;4.5,2.5981,0;4,1.732,0;0,1.7321,0;1.5,2.5981,0;4.309,2.513,0;2.5,.866,0;3,3.4641,0;4,3.4641,0;3,1.732,0;1,1.7321,0;2.5,2.5981,0;-1.5,.866,0;4.1445,.2675,0;4.5,4.3301,0;3.5,2.5981,0;0,1.7321,0;2.691,2.513,0;-.9397,2.0741,0;.75,2.5981,0;-.25,-.433,0;5.3435,2.5915,0;5.7213,2.0714,0;1.5868,.3736,0;1.0302,.695,0;4.883,2.9195,0;4.883,2.2767,0;4.4698,1.561,0;3.9132,1.2396,0;.0868,2.2245,0;1.75,2.1651,0;4.6806,2.8476,0;2.4132,.3736,0;2.75,3.8971,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.9735,-.2024,0;4.3155,.7373,0;4.6143,.0965,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;-1.0265,2.5665,0;.5,3.0311,0;

Duplicates CHEMBL5199670

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	JSWSSIITSSRKRV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.2273
PSA	66.76
MR	90.3746
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.7477
PM7_Total_Energy_ev	-4016.3411
PM7_Electronic_Energy_ev	-37042.76736
PM7_Dipole_Debye	3.69972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	306.46
PM7_COSMO_Volue_cubic_ang	400.26
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	1.9568148992683172
OPENEYE_Name	(1~{S},2~{S},3~{R},6~{R},7~{S},10~{R},11~{R},15~{S},16~{R})-2,15-dihydroxy-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadec-13-en-4-one
SMILES	C1=C(C(C23C4C(=O)CC(C5(C4(C(O2)C(C3C1)(CC5)C)O)C)C)O)C
Canonical_SMILES	O=C1C[C@@H](C)[C@]2([C@]3([C@@H]1[C@@]14O[C@H]3[C@@]([C@H]4CC=C([C@@H]1O)C)(CC2)C)O)C
InChI	1/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)9-12(21)14-19(13,15(10)22)24-16(17)20(14,18)23/h5,11,13-16,22-23H,6-9H2,1-4H3
InChI_3D	1S/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)9-12(21)14-19(13,15(10)22)24-16(17)20(14,18)23/h5,11,13-16,22-23H,6-9H2,1-4H3/t11-,13-,14+,15+,16+,17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,4,6,7,5,2,11,3,10,9,8,12,13,14,15,16,21,23,24,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s6;s2;s3;s4;s5;;s6s10s12;s7s11;s8s9s10;s9s12s14;s2;s11;s13;s14;d3;s12s15;s8;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-.5,.866,0;1,1.7321,0;5.2226,2.1063,0;1.5,.866,0;4.5,2.5981,0;4,1.732,0;0,1.7321,0;1.5,2.5981,0;4.309,2.513,0;2.5,.866,0;3,3.4641,0;4,3.4641,0;3,1.732,0;1,1.7321,0;2.5,2.5981,0;-1.5,.866,0;4.1445,.2675,0;4.5,4.3301,0;3.5,2.5981,0;0,1.7321,0;2.691,2.513,0;-.9397,2.0741,0;.75,2.5981,0;-.25,-.433,0;5.3435,2.5915,0;5.7213,2.0714,0;1.5868,.3736,0;1.0302,.695,0;4.883,2.9195,0;4.883,2.2767,0;4.4698,1.561,0;3.9132,1.2396,0;.0868,2.2245,0;1.75,2.1651,0;4.6806,2.8476,0;2.4132,.3736,0;2.75,3.8971,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.9735,-.2024,0;4.3155,.7373,0;4.6143,.0965,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;-1.0265,2.5665,0;.5,3.0311,0;
Duplicates	CHEMBL5199670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.sdf