CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199533 (2542509)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey ZGLAPEUJRLOYGC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.1204

PSA 76.88

MR 88.637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.3682

PM7_Total_Energy_ev -4173.11974

PM7_Electronic_Energy_ev -33267.94559

PM7_Dipole_Debye 4.60506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 322.03

PM7_COSMO_Volue_cubic_ang 385.63

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.812301818181818

OPENEYE_Name (1~{S},2~{S},10~{S})-2,5,6,13-tetramethyl-15,18-dioxapentacyclo[8.7.1.0^{1,10}.0^{2,7}.0^{12,16}]octadeca-5,7,12(16),13-tetraene-9,11,17-trione

SMILES c1c(c2c(o1)C(=O)C34C(C2=O)(O3)C(=O)C=C5C4(CCC(=C5C)C)C)C

Canonical_SMILES CC1=C(C)C2=CC(=O)[C@]34[C@]([C@]2(CC1)C)(O3)C(=O)c1occ(c1C4=O)C

InChI 1/C20H18O5/c1-9-5-6-18(4)12(11(9)3)7-13(21)19-16(22)14-10(2)8-24-15(14)17(23)20(18,19)25-19/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C20H18O5/c1-9-5-6-18(4)12(11(9)3)7-13(21)19-16(22)14-10(2)8-24-15(14)17(23)20(18,19)25-19/h7-8H,5-6H2,1-4H3/t18-,19-,20-/m0/s1

AuxInfo 1/0/N:19,17,18,20,12,13,5,1,10,3,9,8,11,2,4,6,7,16,14,15,23,21,22,24,25/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4;d5;s8;d9;s5;s10;s12;s6s11;s7s14;s8s13s15;s3;s9;s10;s16;d6;d7;d11;s1s4;s14s15;s1;s5;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.5,1.5388,0;-.309,.9511,0;1.309,.9511,0;2.5361,4.3414,0;.6045,2.5334,0;2.2226,1.3578,0;3.3452,3.7536,0;4.2587,4.1603,0;5.0677,3.5725,0;1.6226,3.9346,0;4.9632,2.578,0;4.0497,2.1713,0;1.5181,2.9401,0;2.3271,2.3523,0;3.2406,2.7591,0;-1.9734,1.4918,0;4.3632,5.1548,0;5.9813,3.9793,0;4.1542,3.1658,0;-.2045,3.1211,0;3.0316,.77,0;.8136,4.5224,0;1,0,0;2.4316,3.3468,0;-.2939,-.4045,0;2.5884,4.8386,0;5.462,2.6129,0;5.0842,2.0929,0;4.3292,1.7567,0;3.69,1.8239,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;3.866,5.2071,0;4.8605,5.1026,0;4.4155,5.6521,0;5.7779,4.436,0;6.1846,3.5225,0;6.438,4.1826,0;3.9508,3.6226,0;4.3575,2.709,0;4.611,3.3692,0;

Duplicates CHEMBL5199533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199533.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	ZGLAPEUJRLOYGC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.1204
PSA	76.88
MR	88.637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.3682
PM7_Total_Energy_ev	-4173.11974
PM7_Electronic_Energy_ev	-33267.94559
PM7_Dipole_Debye	4.60506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	322.03
PM7_COSMO_Volue_cubic_ang	385.63
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.812301818181818
OPENEYE_Name	(1~{S},2~{S},10~{S})-2,5,6,13-tetramethyl-15,18-dioxapentacyclo[8.7.1.0^{1,10}.0^{2,7}.0^{12,16}]octadeca-5,7,12(16),13-tetraene-9,11,17-trione
SMILES	c1c(c2c(o1)C(=O)C34C(C2=O)(O3)C(=O)C=C5C4(CCC(=C5C)C)C)C
Canonical_SMILES	CC1=C(C)C2=CC(=O)[C@]34[C@]([C@]2(CC1)C)(O3)C(=O)c1occ(c1C4=O)C
InChI	1/C20H18O5/c1-9-5-6-18(4)12(11(9)3)7-13(21)19-16(22)14-10(2)8-24-15(14)17(23)20(18,19)25-19/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C20H18O5/c1-9-5-6-18(4)12(11(9)3)7-13(21)19-16(22)14-10(2)8-24-15(14)17(23)20(18,19)25-19/h7-8H,5-6H2,1-4H3/t18-,19-,20-/m0/s1
AuxInfo	1/0/N:19,17,18,20,12,13,5,1,10,3,9,8,11,2,4,6,7,16,14,15,23,21,22,24,25/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4;d5;s8;d9;s5;s10;s12;s6s11;s7s14;s8s13s15;s3;s9;s10;s16;d6;d7;d11;s1s4;s14s15;s1;s5;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.5,1.5388,0;-.309,.9511,0;1.309,.9511,0;2.5361,4.3414,0;.6045,2.5334,0;2.2226,1.3578,0;3.3452,3.7536,0;4.2587,4.1603,0;5.0677,3.5725,0;1.6226,3.9346,0;4.9632,2.578,0;4.0497,2.1713,0;1.5181,2.9401,0;2.3271,2.3523,0;3.2406,2.7591,0;-1.9734,1.4918,0;4.3632,5.1548,0;5.9813,3.9793,0;4.1542,3.1658,0;-.2045,3.1211,0;3.0316,.77,0;.8136,4.5224,0;1,0,0;2.4316,3.3468,0;-.2939,-.4045,0;2.5884,4.8386,0;5.462,2.6129,0;5.0842,2.0929,0;4.3292,1.7567,0;3.69,1.8239,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;3.866,5.2071,0;4.8605,5.1026,0;4.4155,5.6521,0;5.7779,4.436,0;6.1846,3.5225,0;6.438,4.1826,0;3.9508,3.6226,0;4.3575,2.709,0;4.611,3.3692,0;
Duplicates	CHEMBL5199533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199533.sdf