CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107218 (7681)

Formula C₁₈H₁₆O₃

MW 280.32

InChIKey FJGZVPFZRZDBNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 3.68

logP 3.5262

PSA 35.53

MR 82.0845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.87129

PM7_Total_Energy_ev -3311.16174

PM7_Electronic_Energy_ev -22623.82577

PM7_Dipole_Debye 3.05941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 311.82

PM7_COSMO_Volue_cubic_ang 335.8

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.801281314168378

OPENEYE_Name (2~{E})-2-[(3,4-dimethoxyphenyl)methylene]indan-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccc(c(c3)OC)OC)C2

Canonical_SMILES COc1cc(ccc1OC)/C=C/1Cc2c(C1=O)cccc2

InChI 1/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3

InChI_3D 1S/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3/b14-9+

AuxInfo 1/0/N:17,18,2,1,5,3,4,6,15,7,16,9,10,14,8,11,12,13,19,20,21/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;s13;s9w14;s10s14;;;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;0,1.0058,0;.868,-.4979,0;6.5359,-.3651,0;.868,1.5137,0;7.0397,-1.2289,0;5.0346,-1.235,0;1.736,-.0013,0;5.5358,-.3637,0;1.736,1.0058,0;6.5384,-2.1002,0;5.5333,-2.1077,0;2.6938,-.3126,0;3.2858,.5022,0;5.0358,.5023,0;2.6938,1.3168,0;8.0423,-2.9595,0;5.5359,-3.8397,0;3.0028,-1.2637,0;7.0423,-2.964,0;5.0346,-2.9744,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;6.7852,.0683,0;.868,2.0137,0;7.5397,-1.2274,0;4.5346,-1.2343,0;5.2858,.9353,0;2.4905,1.7736,0;3.1268,1.5668,0;8.04,-2.4595,0;8.0445,-3.4595,0;8.5423,-2.9573,0;5.9686,-3.5891,0;5.1033,-4.0904,0;5.7866,-4.2723,0;

Duplicates CHEMBL107218;CHEMBL3634264

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107218.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107218.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107218.sdf

Formula	C₁₈H₁₆O₃
MW	280.32
InChIKey	FJGZVPFZRZDBNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	3.68
logP	3.5262
PSA	35.53
MR	82.0845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.87129
PM7_Total_Energy_ev	-3311.16174
PM7_Electronic_Energy_ev	-22623.82577
PM7_Dipole_Debye	3.05941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	311.82
PM7_COSMO_Volue_cubic_ang	335.8
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.801281314168378
OPENEYE_Name	(2~{E})-2-[(3,4-dimethoxyphenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccc(c(c3)OC)OC)C2
Canonical_SMILES	COc1cc(ccc1OC)/C=C/1Cc2c(C1=O)cccc2
InChI	1/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3
InChI_3D	1S/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3/b14-9+
AuxInfo	1/0/N:17,18,2,1,5,3,4,6,15,7,16,9,10,14,8,11,12,13,19,20,21/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;s13;s9w14;s10s14;;;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;0,1.0058,0;.868,-.4979,0;6.5359,-.3651,0;.868,1.5137,0;7.0397,-1.2289,0;5.0346,-1.235,0;1.736,-.0013,0;5.5358,-.3637,0;1.736,1.0058,0;6.5384,-2.1002,0;5.5333,-2.1077,0;2.6938,-.3126,0;3.2858,.5022,0;5.0358,.5023,0;2.6938,1.3168,0;8.0423,-2.9595,0;5.5359,-3.8397,0;3.0028,-1.2637,0;7.0423,-2.964,0;5.0346,-2.9744,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;6.7852,.0683,0;.868,2.0137,0;7.5397,-1.2274,0;4.5346,-1.2343,0;5.2858,.9353,0;2.4905,1.7736,0;3.1268,1.5668,0;8.04,-2.4595,0;8.0445,-3.4595,0;8.5423,-2.9573,0;5.9686,-3.5891,0;5.1033,-4.0904,0;5.7866,-4.2723,0;
Duplicates	CHEMBL107218;CHEMBL3634264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107218.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107218.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107218.sdf