CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104235 (4387)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey FJDDRTSHMRZSMG-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 3.54

logP 3.9163

PSA 35.53

MR 86.8915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.93064

PM7_Total_Energy_ev -3461.4181

PM7_Electronic_Energy_ev -25048.18039

PM7_Dipole_Debye 2.85961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 319.48

PM7_COSMO_Volue_cubic_ang 361.19

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.6836269673478976

OPENEYE_Name (2~{E})-2-[(2,4-dimethoxyphenyl)methylene]tetralin-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3OC)OC)CC2

Canonical_SMILES COc1cc(OC)ccc1/C=C/1CCc2c(C1=O)cccc2

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

InChI_3D 1S/C19H18O3/c1-21-16-10-9-14(18(12-16)22-2)11-15-8-7-13-5-3-4-6-17(13)19(15)20/h3-6,9-12H,7-8H2,1-2H3/b15-11+

AuxInfo 1/0/N:18,19,2,1,5,3,16,17,4,6,15,7,10,9,14,11,8,12,13,20,21,22/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;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;.8679,-.4978,0;5.8535,.6321,0;.8679,1.5135,0;6.7196,1.1321,0;7.5913,-.3682,0;1.7371,0,0;5.8563,-.3731,0;1.7358,1.0057,0;7.5885,.637,0;6.7253,-.8783,0;2.6038,-.4989,0;3.4748,.0022,0;4.9902,-.873,0;2.6012,1.5124,0;3.4735,1.0079,0;9.3205,.6445,0;7.5955,-2.3759,0;2.6037,-1.4989,0;8.4523,1.1407,0;6.7281,-1.8783,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;5.4201,.8815,0;.8679,2.0135,0;6.7181,1.6321,0;8.0258,-.6157,0;4.9902,-1.373,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;9.0724,.2104,0;9.5686,1.0785,0;9.7546,.3963,0;7.3468,-2.8096,0;7.8443,-1.9421,0;8.0293,-2.6246,0;

Duplicates CHEMBL104235

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104235.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	FJDDRTSHMRZSMG-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	3.54
logP	3.9163
PSA	35.53
MR	86.8915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.93064
PM7_Total_Energy_ev	-3461.4181
PM7_Electronic_Energy_ev	-25048.18039
PM7_Dipole_Debye	2.85961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	319.48
PM7_COSMO_Volue_cubic_ang	361.19
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.6836269673478976
OPENEYE_Name	(2~{E})-2-[(2,4-dimethoxyphenyl)methylene]tetralin-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3OC)OC)CC2
Canonical_SMILES	COc1cc(OC)ccc1/C=C/1CCc2c(C1=O)cccc2
InChI	1/C19H18O3/c1-21-16-10-9-14(18(12-16)22-2)11-15-8-7-13-5-3-4-6-17(13)19(15)20/h3-6,9-12H,7-8H2,1-2H3
InChI_3D	1S/C19H18O3/c1-21-16-10-9-14(18(12-16)22-2)11-15-8-7-13-5-3-4-6-17(13)19(15)20/h3-6,9-12H,7-8H2,1-2H3/b15-11+
AuxInfo	1/0/N:18,19,2,1,5,3,16,17,4,6,15,7,10,9,14,11,8,12,13,20,21,22/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;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;.8679,-.4978,0;5.8535,.6321,0;.8679,1.5135,0;6.7196,1.1321,0;7.5913,-.3682,0;1.7371,0,0;5.8563,-.3731,0;1.7358,1.0057,0;7.5885,.637,0;6.7253,-.8783,0;2.6038,-.4989,0;3.4748,.0022,0;4.9902,-.873,0;2.6012,1.5124,0;3.4735,1.0079,0;9.3205,.6445,0;7.5955,-2.3759,0;2.6037,-1.4989,0;8.4523,1.1407,0;6.7281,-1.8783,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;5.4201,.8815,0;.8679,2.0135,0;6.7181,1.6321,0;8.0258,-.6157,0;4.9902,-1.373,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;9.0724,.2104,0;9.5686,1.0785,0;9.7546,.3963,0;7.3468,-2.8096,0;7.8443,-1.9421,0;8.0293,-2.6246,0;
Duplicates	CHEMBL104235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104235.sdf