CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105664 (5874)

Formula C₁₈H₁₆O₃

MW 280.32

InChIKey XXVAUZIRWUKFIA-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 -42.13737

PM7_Total_Energy_ev -3311.08789

PM7_Electronic_Energy_ev -23410.62277

PM7_Dipole_Debye 3.0476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 302.74

PM7_COSMO_Volue_cubic_ang 338.71

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.964264993557456

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

SMILES c1ccc2c(c1)C(=O)C(=Cc3cccc(c3OC)OC)C2

Canonical_SMILES COc1c(cccc1OC)/C=C/1Cc2c(C1=O)cccc2

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

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

AuxInfo 1/0/N:17,18,2,1,3,6,5,4,7,16,15,10,9,14,8,11,13,12,19,20,21/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;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;5.5305,3.1035,0;.868,-.4979,0;5.0305,2.2374,0;.868,1.5137,0;6.5305,3.1094,0;1.736,-.0013,0;5.5357,1.3684,0;1.736,1.0058,0;7.0357,2.2404,0;6.5409,1.3654,0;2.6938,-.3126,0;3.2858,.5022,0;5.0358,.5023,0;2.6938,1.3168,0;8.5305,3.1153,0;8.0435,.5039,0;3.0028,-1.2637,0;8.0357,2.2463,0;7.0435,.5009,0;-.4327,-.2506,0;-.4337,1.2545,0;5.2792,3.5357,0;.8677,-.9979,0;4.5305,2.2366,0;.868,2.0137,0;6.7785,3.5435,0;5.2858,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;8.096,3.3627,0;8.965,2.8679,0;8.7779,3.5498,0;8.042,1.0039,0;8.045,.0039,0;8.5435,.5054,0;

Duplicates CHEMBL105664

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105664.sdf

Formula	C₁₈H₁₆O₃
MW	280.32
InChIKey	XXVAUZIRWUKFIA-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	-42.13737
PM7_Total_Energy_ev	-3311.08789
PM7_Electronic_Energy_ev	-23410.62277
PM7_Dipole_Debye	3.0476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	302.74
PM7_COSMO_Volue_cubic_ang	338.71
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.964264993557456
OPENEYE_Name	(2~{E})-2-[(2,3-dimethoxyphenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3cccc(c3OC)OC)C2
Canonical_SMILES	COc1c(cccc1OC)/C=C/1Cc2c(C1=O)cccc2
InChI	1/C18H16O3/c1-20-16-9-5-7-13(18(16)21-2)11-14-10-12-6-3-4-8-15(12)17(14)19/h3-9,11H,10H2,1-2H3
InChI_3D	1S/C18H16O3/c1-20-16-9-5-7-13(18(16)21-2)11-14-10-12-6-3-4-8-15(12)17(14)19/h3-9,11H,10H2,1-2H3/b14-11+
AuxInfo	1/0/N:17,18,2,1,3,6,5,4,7,16,15,10,9,14,8,11,13,12,19,20,21/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;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;5.5305,3.1035,0;.868,-.4979,0;5.0305,2.2374,0;.868,1.5137,0;6.5305,3.1094,0;1.736,-.0013,0;5.5357,1.3684,0;1.736,1.0058,0;7.0357,2.2404,0;6.5409,1.3654,0;2.6938,-.3126,0;3.2858,.5022,0;5.0358,.5023,0;2.6938,1.3168,0;8.5305,3.1153,0;8.0435,.5039,0;3.0028,-1.2637,0;8.0357,2.2463,0;7.0435,.5009,0;-.4327,-.2506,0;-.4337,1.2545,0;5.2792,3.5357,0;.8677,-.9979,0;4.5305,2.2366,0;.868,2.0137,0;6.7785,3.5435,0;5.2858,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;8.096,3.3627,0;8.965,2.8679,0;8.7779,3.5498,0;8.042,1.0039,0;8.045,.0039,0;8.5435,.5054,0;
Duplicates	CHEMBL105664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105664.sdf