CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106340 (6664)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey ZOFLFTGJLVVSTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

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 3.76

logP 3.9163

PSA 35.53

MR 86.8915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.37888

PM7_Total_Energy_ev -3461.23658

PM7_Electronic_Energy_ev -25590.69111

PM7_Dipole_Debye 3.25951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 311.97

PM7_COSMO_Volue_cubic_ang 364.08

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.827591895636112

OPENEYE_Name (2~{E})-2-[(2,3-dimethoxyphenyl)methylene]tetralin-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3cccc(c3OC)OC)CC2

Canonical_SMILES COc1c(cccc1OC)/C=C/1CCc2c(C1=O)cccc2

InChI 1/C19H18O3/c1-21-17-9-5-7-15(19(17)22-2)12-14-11-10-13-6-3-4-8-16(13)18(14)20/h3-9,12H,10-11H2,1-2H3

InChI_3D 1S/C19H18O3/c1-21-17-9-5-7-15(19(17)22-2)12-14-11-10-13-6-3-4-8-16(13)18(14)20/h3-9,12H,10-11H2,1-2H3/b14-12+

AuxInfo 1/0/N:18,19,2,1,3,6,5,4,7,16,17,15,10,14,9,8,11,13,12,20,21,22/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;s8;s13;s9w14;s10;s14s16;;;d13;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;0,1.0057,0;6.7197,1.8821,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;7.5886,1.387,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;7.5914,.3818,0;6.7253,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;9.3234,.3919,0;7.5977,-2.3759,0;2.6037,-1.4989,0;8.4603,-.1131,0;6.7303,-1.8783,0;-.4327,-.2506,0;-.4337,1.2544,0;6.7182,2.3821,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;8.0205,1.6389,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;9.0709,.8234,0;9.5759,-.0397,0;9.755,.6444,0;7.8465,-1.9421,0;7.349,-2.8096,0;8.0315,-2.6246,0;

Duplicates CHEMBL106340

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106340.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	ZOFLFTGJLVVSTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
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	3.76
logP	3.9163
PSA	35.53
MR	86.8915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.37888
PM7_Total_Energy_ev	-3461.23658
PM7_Electronic_Energy_ev	-25590.69111
PM7_Dipole_Debye	3.25951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	311.97
PM7_COSMO_Volue_cubic_ang	364.08
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.827591895636112
OPENEYE_Name	(2~{E})-2-[(2,3-dimethoxyphenyl)methylene]tetralin-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3cccc(c3OC)OC)CC2
Canonical_SMILES	COc1c(cccc1OC)/C=C/1CCc2c(C1=O)cccc2
InChI	1/C19H18O3/c1-21-17-9-5-7-15(19(17)22-2)12-14-11-10-13-6-3-4-8-16(13)18(14)20/h3-9,12H,10-11H2,1-2H3
InChI_3D	1S/C19H18O3/c1-21-17-9-5-7-15(19(17)22-2)12-14-11-10-13-6-3-4-8-16(13)18(14)20/h3-9,12H,10-11H2,1-2H3/b14-12+
AuxInfo	1/0/N:18,19,2,1,3,6,5,4,7,16,17,15,10,14,9,8,11,13,12,20,21,22/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;s8;s13;s9w14;s10;s14s16;;;d13;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;0,1.0057,0;6.7197,1.8821,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;7.5886,1.387,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;7.5914,.3818,0;6.7253,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;9.3234,.3919,0;7.5977,-2.3759,0;2.6037,-1.4989,0;8.4603,-.1131,0;6.7303,-1.8783,0;-.4327,-.2506,0;-.4337,1.2544,0;6.7182,2.3821,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;8.0205,1.6389,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;9.0709,.8234,0;9.5759,-.0397,0;9.755,.6444,0;7.8465,-1.9421,0;7.349,-2.8096,0;8.0315,-2.6246,0;
Duplicates	CHEMBL106340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106340.sdf