CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106856 (7272)

Formula C₁₉H₁₈O₂

MW 278.35

InChIKey LFFKFHNNULFLHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.2978

PSA 26.3

MR 85.2065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.05133

PM7_Total_Energy_ev -3166.28114

PM7_Electronic_Energy_ev -23511.14994

PM7_Dipole_Debye 2.7194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 298.96

PM7_COSMO_Volue_cubic_ang 349.85

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.7429617891968885

OPENEYE_Name (6~{E})-6-[(2-methoxyphenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3OC)CCC2

Canonical_SMILES COc1ccccc1/C=C/1CCCc2c(C1=O)cccc2

InChI 1/C19H18O2/c1-21-18-12-5-3-8-15(18)13-16-10-6-9-14-7-2-4-11-17(14)19(16)20/h2-5,7-8,11-13H,6,9-10H2,1H3

InChI_3D 1S/C19H18O2/c1-21-18-12-5-3-8-15(18)13-16-10-6-9-14-7-2-4-11-17(14)19(16)20/h2-5,7-8,11-13H,6,9-10H2,1H3/b16-13+

AuxInfo 1/0/N:19,3,2,1,4,18,7,6,16,17,5,8,15,11,10,14,9,12,13,20,21/rA:39nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14;s16s17;;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:3.9567,-.5076,0;-2.9973,-1.047,0;3.9596,.4979,0;-3.6255,-1.8251,0;3.0837,-1.0052,0;-2.0085,-1.1963,0;3.0895,1.006,0;-3.2612,-2.7619,0;2.2192,-.5026,0;-1.6441,-2.1331,0;2.222,.5029,0;-2.2687,-2.9207,0;1.4241,-1.1362,0;.436,-.9143,0;-.6553,-2.2823,0;1.429,1.1418,0;;.4384,.9159,0;-2.5321,-4.6326,0;1.6481,-2.1108,0;-1.9062,-3.8527,0;4.3887,-.7594,0;-3.1785,-.581,0;4.3936,.7462,0;-4.1196,-1.7483,0;3.0816,-1.5052,0;-1.6961,-.8059,0;3.0902,1.506,0;-3.5753,-3.151,0;-.4727,-2.7478,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-2.9221,-4.3196,0;-2.1422,-4.9456,0;-2.8451,-5.0225,0;

Duplicates CHEMBL106856

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106856.sdf

Formula	C₁₉H₁₈O₂
MW	278.35
InChIKey	LFFKFHNNULFLHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.2978
PSA	26.3
MR	85.2065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.05133
PM7_Total_Energy_ev	-3166.28114
PM7_Electronic_Energy_ev	-23511.14994
PM7_Dipole_Debye	2.7194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	298.96
PM7_COSMO_Volue_cubic_ang	349.85
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.7429617891968885
OPENEYE_Name	(6~{E})-6-[(2-methoxyphenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3OC)CCC2
Canonical_SMILES	COc1ccccc1/C=C/1CCCc2c(C1=O)cccc2
InChI	1/C19H18O2/c1-21-18-12-5-3-8-15(18)13-16-10-6-9-14-7-2-4-11-17(14)19(16)20/h2-5,7-8,11-13H,6,9-10H2,1H3
InChI_3D	1S/C19H18O2/c1-21-18-12-5-3-8-15(18)13-16-10-6-9-14-7-2-4-11-17(14)19(16)20/h2-5,7-8,11-13H,6,9-10H2,1H3/b16-13+
AuxInfo	1/0/N:19,3,2,1,4,18,7,6,16,17,5,8,15,11,10,14,9,12,13,20,21/rA:39nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14;s16s17;;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:3.9567,-.5076,0;-2.9973,-1.047,0;3.9596,.4979,0;-3.6255,-1.8251,0;3.0837,-1.0052,0;-2.0085,-1.1963,0;3.0895,1.006,0;-3.2612,-2.7619,0;2.2192,-.5026,0;-1.6441,-2.1331,0;2.222,.5029,0;-2.2687,-2.9207,0;1.4241,-1.1362,0;.436,-.9143,0;-.6553,-2.2823,0;1.429,1.1418,0;;.4384,.9159,0;-2.5321,-4.6326,0;1.6481,-2.1108,0;-1.9062,-3.8527,0;4.3887,-.7594,0;-3.1785,-.581,0;4.3936,.7462,0;-4.1196,-1.7483,0;3.0816,-1.5052,0;-1.6961,-.8059,0;3.0902,1.506,0;-3.5753,-3.151,0;-.4727,-2.7478,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-2.9221,-4.3196,0;-2.1422,-4.9456,0;-2.8451,-5.0225,0;
Duplicates	CHEMBL106856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106856.sdf