CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193018 (2535474)

Formula C₂₀H₂₂O₅

MW 342.39

InChIKey GHIJZETUATYBRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.3155

PSA 79.29

MR 92.4835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.03436

PM7_Total_Energy_ev -4228.90588

PM7_Electronic_Energy_ev -34679.08607

PM7_Dipole_Debye 3.60897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 324.24

PM7_COSMO_Volue_cubic_ang 389.22

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.02669638515675

OPENEYE_Name (2~{S},5~{S},7~{R},14~{S})-12,18-dihydroxy-2,5,7,14-tetramethyl-6,16-dioxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{13,17}]octadeca-1(11),8,12,17-tetraen-10-one

SMILES c12c(c(c3c(c1O)C(CO3)C)O)C4(C(=CC2=O)C5(C(O5)(CC4)C)C)C

Canonical_SMILES O=C1C=C2[C@](c3c1c(O)c1[C@H](C)COc1c3O)(C)CC[C@]1([C@]2(C)O1)C

InChI 1/C20H22O5/c1-9-8-24-17-12(9)15(22)13-10(21)7-11-18(2,14(13)16(17)23)5-6-19(3)20(11,4)25-19/h7,9,22-23H,5-6,8H2,1-4H3

InChI_3D 1S/C20H22O5/c1-9-8-24-17-12(9)15(22)13-10(21)7-11-18(2,14(13)16(17)23)5-6-19(3)20(11,4)25-19/h7,9,22-23H,5-6,8H2,1-4H3/t9-,18+,19+,20-/m1/s1

AuxInfo 1/0/N:17,18,20,19,10,11,7,12,13,8,9,3,1,2,5,6,4,14,16,15,21,24,25,22,23/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1s7;d7;;s10;;s3s12;s2s9s10;s9;s11s15;s13;s14;s15;s16;d8;s4s12;s15s16;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:;-.5,-.866,0;-1.5,.866,0;-2,0,0;-.5,.866,0;-1.5,-.866,0;1.5,-.866,0;1,0,0;1,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;-3.0827,1.2024,0;-2.1691,1.6092,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;-1.3601,2.197,0;.5,-2.5981,0;3.0155,-1.7231,0;1,-5.2141,0;1.5,.866,0;-2.9781,.2079,0;2,-3.4641,0;0,1.7321,0;-2,-1.7321,0;2,-.866,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;-3.5717,1.0985,0;-3.2372,1.678,0;-2.4191,2.0422,0;-1.654,2.6015,0;-1.0662,1.7924,0;-.9556,2.4908,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;3.2655,-2.1561,0;2.7655,-1.2901,0;3.4486,-1.4731,0;1.5,-5.2141,0;.5,-5.2141,0;1,-5.7141,0;.5,1.732,0;-2.5,-1.7321,0;

Duplicates CHEMBL5193018

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193018.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193018.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193018.sdf

Formula	C₂₀H₂₂O₅
MW	342.39
InChIKey	GHIJZETUATYBRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.3155
PSA	79.29
MR	92.4835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.03436
PM7_Total_Energy_ev	-4228.90588
PM7_Electronic_Energy_ev	-34679.08607
PM7_Dipole_Debye	3.60897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	324.24
PM7_COSMO_Volue_cubic_ang	389.22
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.02669638515675
OPENEYE_Name	(2~{S},5~{S},7~{R},14~{S})-12,18-dihydroxy-2,5,7,14-tetramethyl-6,16-dioxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{13,17}]octadeca-1(11),8,12,17-tetraen-10-one
SMILES	c12c(c(c3c(c1O)C(CO3)C)O)C4(C(=CC2=O)C5(C(O5)(CC4)C)C)C
Canonical_SMILES	O=C1C=C2[C@](c3c1c(O)c1[C@H](C)COc1c3O)(C)CC[C@]1([C@]2(C)O1)C
InChI	1/C20H22O5/c1-9-8-24-17-12(9)15(22)13-10(21)7-11-18(2,14(13)16(17)23)5-6-19(3)20(11,4)25-19/h7,9,22-23H,5-6,8H2,1-4H3
InChI_3D	1S/C20H22O5/c1-9-8-24-17-12(9)15(22)13-10(21)7-11-18(2,14(13)16(17)23)5-6-19(3)20(11,4)25-19/h7,9,22-23H,5-6,8H2,1-4H3/t9-,18+,19+,20-/m1/s1
AuxInfo	1/0/N:17,18,20,19,10,11,7,12,13,8,9,3,1,2,5,6,4,14,16,15,21,24,25,22,23/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1s7;d7;;s10;;s3s12;s2s9s10;s9;s11s15;s13;s14;s15;s16;d8;s4s12;s15s16;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:;-.5,-.866,0;-1.5,.866,0;-2,0,0;-.5,.866,0;-1.5,-.866,0;1.5,-.866,0;1,0,0;1,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;-3.0827,1.2024,0;-2.1691,1.6092,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;-1.3601,2.197,0;.5,-2.5981,0;3.0155,-1.7231,0;1,-5.2141,0;1.5,.866,0;-2.9781,.2079,0;2,-3.4641,0;0,1.7321,0;-2,-1.7321,0;2,-.866,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;-3.5717,1.0985,0;-3.2372,1.678,0;-2.4191,2.0422,0;-1.654,2.6015,0;-1.0662,1.7924,0;-.9556,2.4908,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;3.2655,-2.1561,0;2.7655,-1.2901,0;3.4486,-1.4731,0;1.5,-5.2141,0;.5,-5.2141,0;1,-5.7141,0;.5,1.732,0;-2.5,-1.7321,0;
Duplicates	CHEMBL5193018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193018.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193018.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193018.sdf