CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107242 (7711)

Formula C₁₈H₁₄Cl₂O

MW 317.21

InChIKey NLWKPGKQYNPZAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.596

PSA 17.07

MR 88.7345

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.48576

PM7_Total_Energy_ev -3228.58982

PM7_Electronic_Energy_ev -22804.35154

PM7_Dipole_Debye 3.13159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 308.45

PM7_COSMO_Volue_cubic_ang 360.48

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 3.0596380448042586

OPENEYE_Name (6~{E})-6-[(2,4-dichlorophenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)CCC2

Canonical_SMILES Clc1ccc(c(c1)Cl)/C=C/1CCCc2c(C1=O)cccc2

InChI 1/C18H14Cl2O/c19-15-9-8-13(17(20)11-15)10-14-6-3-5-12-4-1-2-7-16(12)18(14)21/h1-2,4,7-11H,3,5-6H2

InChI_3D 1S/C18H14Cl2O/c19-15-9-8-13(17(20)11-15)10-14-6-3-5-12-4-1-2-7-16(12)18(14)21/h1-2,4,7-11H,3,5-6H2/b14-10+

AuxInfo 1/0/N:2,1,18,5,16,17,3,4,6,15,7,10,9,14,11,8,12,13,20,21,19/rA:35nCCCCCCCCCCCCCCCCCCOClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9w14;s10;s14;s16s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;-2.2824,-.4981,0;3.0895,1.006,0;-3.2712,-.3488,0;-3.5351,-2.0637,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-3.8994,-1.1269,0;-2.5425,-2.2225,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;1.6481,-2.1108,0;-4.8875,-.9733,0;-2.1801,-3.1545,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-1.97,-.1077,0;3.0902,1.506,0;-3.4524,.1172,0;-3.8492,-2.4528,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;

Duplicates CHEMBL107242

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107242.sdf

Formula	C₁₈H₁₄Cl₂O
MW	317.21
InChIKey	NLWKPGKQYNPZAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.596
PSA	17.07
MR	88.7345
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.48576
PM7_Total_Energy_ev	-3228.58982
PM7_Electronic_Energy_ev	-22804.35154
PM7_Dipole_Debye	3.13159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	308.45
PM7_COSMO_Volue_cubic_ang	360.48
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	3.0596380448042586
OPENEYE_Name	(6~{E})-6-[(2,4-dichlorophenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)CCC2
Canonical_SMILES	Clc1ccc(c(c1)Cl)/C=C/1CCCc2c(C1=O)cccc2
InChI	1/C18H14Cl2O/c19-15-9-8-13(17(20)11-15)10-14-6-3-5-12-4-1-2-7-16(12)18(14)21/h1-2,4,7-11H,3,5-6H2
InChI_3D	1S/C18H14Cl2O/c19-15-9-8-13(17(20)11-15)10-14-6-3-5-12-4-1-2-7-16(12)18(14)21/h1-2,4,7-11H,3,5-6H2/b14-10+
AuxInfo	1/0/N:2,1,18,5,16,17,3,4,6,15,7,10,9,14,11,8,12,13,20,21,19/rA:35nCCCCCCCCCCCCCCCCCCOClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9w14;s10;s14;s16s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;-2.2824,-.4981,0;3.0895,1.006,0;-3.2712,-.3488,0;-3.5351,-2.0637,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-3.8994,-1.1269,0;-2.5425,-2.2225,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;1.6481,-2.1108,0;-4.8875,-.9733,0;-2.1801,-3.1545,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-1.97,-.1077,0;3.0902,1.506,0;-3.4524,.1172,0;-3.8492,-2.4528,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;
Duplicates	CHEMBL107242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107242.sdf