CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105340 (5536)

Formula C₂₀H₂₀O₃

MW 308.38

InChIKey LCEIGYRACDJTKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.3064

PSA 35.53

MR 91.6985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.25492

PM7_Total_Energy_ev -3611.11308

PM7_Electronic_Energy_ev -26998.39819

PM7_Dipole_Debye 4.62543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 332.69

PM7_COSMO_Volue_cubic_ang 381.06

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.565584147831399

OPENEYE_Name (6~{E})-6-[(3,4-dimethoxyphenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccc(c(c3)OC)OC)CCC2

Canonical_SMILES COc1cc(ccc1OC)/C=C/1CCCc2c(C1=O)cccc2

InChI 1/C20H20O3/c1-22-18-11-10-14(13-19(18)23-2)12-16-8-5-7-15-6-3-4-9-17(15)20(16)21/h3-4,6,9-13H,5,7-8H2,1-2H3

InChI_3D 1S/C20H20O3/c1-22-18-11-10-14(13-19(18)23-2)12-16-8-5-7-15-6-3-4-9-17(15)20(16)21/h3-4,6,9-13H,5,7-8H2,1-2H3/b16-12+

AuxInfo 1/0/N:19,20,2,1,18,5,16,17,3,4,6,15,7,9,10,14,8,11,12,13,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;s13;s9w14;s10;s14;s16s17;;;d13;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;-2.2846,-.5045,0;3.0895,1.006,0;-3.2728,-.351,0;-2.546,-2.2198,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-3.9008,-1.1358,0;-3.5406,-2.0742,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-5.25,-.0498,0;-5.1539,-2.7044,0;1.6481,-2.1108,0;-4.8889,-.9823,0;-4.1653,-2.8551,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-1.9722,-.1141,0;3.0902,1.506,0;-3.454,.115,0;-2.3627,-2.685,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-4.7837,.1308,0;-5.7162,-.2303,0;-5.4305,.4165,0;-5.0786,-2.2101,0;-5.2292,-3.1987,0;-5.6482,-2.6291,0;

Duplicates CHEMBL105340

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105340.sdf

Formula	C₂₀H₂₀O₃
MW	308.38
InChIKey	LCEIGYRACDJTKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.3064
PSA	35.53
MR	91.6985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.25492
PM7_Total_Energy_ev	-3611.11308
PM7_Electronic_Energy_ev	-26998.39819
PM7_Dipole_Debye	4.62543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	332.69
PM7_COSMO_Volue_cubic_ang	381.06
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.565584147831399
OPENEYE_Name	(6~{E})-6-[(3,4-dimethoxyphenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccc(c(c3)OC)OC)CCC2
Canonical_SMILES	COc1cc(ccc1OC)/C=C/1CCCc2c(C1=O)cccc2
InChI	1/C20H20O3/c1-22-18-11-10-14(13-19(18)23-2)12-16-8-5-7-15-6-3-4-9-17(15)20(16)21/h3-4,6,9-13H,5,7-8H2,1-2H3
InChI_3D	1S/C20H20O3/c1-22-18-11-10-14(13-19(18)23-2)12-16-8-5-7-15-6-3-4-9-17(15)20(16)21/h3-4,6,9-13H,5,7-8H2,1-2H3/b16-12+
AuxInfo	1/0/N:19,20,2,1,18,5,16,17,3,4,6,15,7,9,10,14,8,11,12,13,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;s13;s9w14;s10;s14;s16s17;;;d13;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;-2.2846,-.5045,0;3.0895,1.006,0;-3.2728,-.351,0;-2.546,-2.2198,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-3.9008,-1.1358,0;-3.5406,-2.0742,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-5.25,-.0498,0;-5.1539,-2.7044,0;1.6481,-2.1108,0;-4.8889,-.9823,0;-4.1653,-2.8551,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-1.9722,-.1141,0;3.0902,1.506,0;-3.454,.115,0;-2.3627,-2.685,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-4.7837,.1308,0;-5.7162,-.2303,0;-5.4305,.4165,0;-5.0786,-2.2101,0;-5.2292,-3.1987,0;-5.6482,-2.6291,0;
Duplicates	CHEMBL105340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105340.sdf