CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199052 (2541994)

Formula C₁₉H₁₆O₄

MW 308.33

InChIKey FKFLVAPDJGFZBA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.4269

PSA 64.35

MR 84.9

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.23431

PM7_Total_Energy_ev -3729.9174

PM7_Electronic_Energy_ev -27514.03086

PM7_Dipole_Debye 5.75892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 305.8

PM7_COSMO_Volue_cubic_ang 354.88

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.494

PM7_Electronigativity_ev 5.494

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.986269941891178

OPENEYE_Name 1,6,6-trimethyl-8,9-dihydronaphtho[1,2-g]benzofuran-7,10,11-trione

SMILES c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)CCC(=O)C2(C)C

Canonical_SMILES O=C1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C

InChI 1/C19H16O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8H,5,7H2,1-3H3

InChI_3D 1S/C19H16O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8H,5,7H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,14,2,15,3,9,8,4,7,13,6,5,12,11,10,16,22,21,20,23/E:(2,3)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s8;s13s14;s7s13;s9;s16;s16;d11;d12;d13;s3s10;s1;s2;s3;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;5.2185,4.0279,0;1.9909,-1.8399,0;-.256,-1.8391,0;1.7301,3.0186,0;3.4755,4.0237,0;-.8653,-.5013,0;6.0915,1.5061,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;

Duplicates CHEMBL5199052

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199052.sdf

Formula	C₁₉H₁₆O₄
MW	308.33
InChIKey	FKFLVAPDJGFZBA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.4269
PSA	64.35
MR	84.9
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.23431
PM7_Total_Energy_ev	-3729.9174
PM7_Electronic_Energy_ev	-27514.03086
PM7_Dipole_Debye	5.75892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	305.8
PM7_COSMO_Volue_cubic_ang	354.88
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.494
PM7_Electronigativity_ev	5.494
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.986269941891178
OPENEYE_Name	1,6,6-trimethyl-8,9-dihydronaphtho[1,2-g]benzofuran-7,10,11-trione
SMILES	c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)CCC(=O)C2(C)C
Canonical_SMILES	O=C1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C
InChI	1/C19H16O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8H,5,7H2,1-3H3
InChI_3D	1S/C19H16O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8H,5,7H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,14,2,15,3,9,8,4,7,13,6,5,12,11,10,16,22,21,20,23/E:(2,3)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s8;s13s14;s7s13;s9;s16;s16;d11;d12;d13;s3s10;s1;s2;s3;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;5.2185,4.0279,0;1.9909,-1.8399,0;-.256,-1.8391,0;1.7301,3.0186,0;3.4755,4.0237,0;-.8653,-.5013,0;6.0915,1.5061,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;
Duplicates	CHEMBL5199052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199052.sdf