CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193124 (2535586)

Formula C₂₀H₂₄O₅

MW 344.41

InChIKey WZNGKXIBYDQYAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.9075

PSA 69.67

MR 93.26

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.9537

PM7_Total_Energy_ev -4256.83614

PM7_Electronic_Energy_ev -34367.14183

PM7_Dipole_Debye 5.66904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 355.78

PM7_COSMO_Volue_cubic_ang 424.39

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 2.8843574327886135

OPENEYE_Name [(3~{a}~{R},4~{S},9~{a}~{S},9~{b}~{R})-6,9-dimethyl-3-methylene-2,7-dioxo-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate

SMILES C1=C(C2C(=C(CC(C3C2OC(=O)C3=C)OC(=O)CC(C)C)C)C1=O)C

Canonical_SMILES CC(CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C)C

InChI 1/C20H24O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,14,17-19H,5-6,8H2,1-4H3

InChI_3D 1S/C20H24O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,14,17-19H,5-6,8H2,1-4H3/t14-,17-,18+,19+/m0/s1

AuxInfo 1/0/N:17,18,15,16,8,19,1,10,20,3,4,6,5,14,9,2,11,12,13,7,21,23,22,25,24/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s6;d6;;s4;s2s3;s6;s11s12;s10s12;s3;s4;;;s9;s17s18s19;d5;d7;d9;s7s13;s9s14;s1;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0965,-1.7773,0;2.0502,-2.7917,0;2.9316,-1.2271,0;2.0856,.8448,0;;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;.9159,-.4326,0;-.6807,-3.9974,0;-1.6945,.1804,0;1.5413,3.0137,0;.3489,2.2534,0;2.3016,1.8212,0;1.3253,2.0373,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;2.8231,.1695,0;1.0708,-3.0611,0;1.132,.5438,0;-2.4074,-3.1172,0;2.9021,-.728,0;3.3785,-1.4512,0;-.313,.3899,0;.3096,.3926,0;-.2729,-1.7623,0;.6584,-1.3092,0;.2751,-2.6532,0;1.4159,-.4298,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;2.0295,2.9056,0;1.0531,3.1217,0;1.6494,3.5019,0;.4569,2.7416,0;-.1393,2.3614,0;.2409,1.7652,0;2.4097,2.3094,0;2.7898,1.7132,0;1.2172,1.5491,0;

Duplicates CHEMBL5193124

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193124.sdf

Formula	C₂₀H₂₄O₅
MW	344.41
InChIKey	WZNGKXIBYDQYAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.9075
PSA	69.67
MR	93.26
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.9537
PM7_Total_Energy_ev	-4256.83614
PM7_Electronic_Energy_ev	-34367.14183
PM7_Dipole_Debye	5.66904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	355.78
PM7_COSMO_Volue_cubic_ang	424.39
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	2.8843574327886135
OPENEYE_Name	[(3~{a}~{R},4~{S},9~{a}~{S},9~{b}~{R})-6,9-dimethyl-3-methylene-2,7-dioxo-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate
SMILES	C1=C(C2C(=C(CC(C3C2OC(=O)C3=C)OC(=O)CC(C)C)C)C1=O)C
Canonical_SMILES	CC(CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C)C
InChI	1/C20H24O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,14,17-19H,5-6,8H2,1-4H3
InChI_3D	1S/C20H24O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,14,17-19H,5-6,8H2,1-4H3/t14-,17-,18+,19+/m0/s1
AuxInfo	1/0/N:17,18,15,16,8,19,1,10,20,3,4,6,5,14,9,2,11,12,13,7,21,23,22,25,24/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s6;d6;;s4;s2s3;s6;s11s12;s10s12;s3;s4;;;s9;s17s18s19;d5;d7;d9;s7s13;s9s14;s1;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0965,-1.7773,0;2.0502,-2.7917,0;2.9316,-1.2271,0;2.0856,.8448,0;;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;.9159,-.4326,0;-.6807,-3.9974,0;-1.6945,.1804,0;1.5413,3.0137,0;.3489,2.2534,0;2.3016,1.8212,0;1.3253,2.0373,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;2.8231,.1695,0;1.0708,-3.0611,0;1.132,.5438,0;-2.4074,-3.1172,0;2.9021,-.728,0;3.3785,-1.4512,0;-.313,.3899,0;.3096,.3926,0;-.2729,-1.7623,0;.6584,-1.3092,0;.2751,-2.6532,0;1.4159,-.4298,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;2.0295,2.9056,0;1.0531,3.1217,0;1.6494,3.5019,0;.4569,2.7416,0;-.1393,2.3614,0;.2409,1.7652,0;2.4097,2.3094,0;2.7898,1.7132,0;1.2172,1.5491,0;
Duplicates	CHEMBL5193124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193124.sdf