CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104439 (4614)

Formula C₁₇H₁₂Cl₂O

MW 303.19

InChIKey KIPPRWZRZJOSEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

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 5.06

logP 5.2059

PSA 17.07

MR 83.9275

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.01811

PM7_Total_Energy_ev -3078.78554

PM7_Electronic_Energy_ev -20569.45869

PM7_Dipole_Debye 3.00409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 299.34

PM7_COSMO_Volue_cubic_ang 339.01

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 3.150117452463027

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

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)CC2

Canonical_SMILES Clc1ccc(c(c1)Cl)/C=C/1CCc2c(C1=O)cccc2

InChI 1/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2

InChI_3D 1S/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2/b13-9+

AuxInfo 1/0/N:2,1,5,3,16,17,4,6,15,7,10,9,14,11,8,12,13,19,20,18/rA:32nCCCCCCCCCCCCCCCCCOClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;6.7197,1.8821,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;7.5886,1.387,0;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;2.6037,-1.4989,0;8.4524,1.8907,0;6.7282,-1.1283,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;6.7182,2.3821,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;

Duplicates CHEMBL104439

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104439.sdf

Formula	C₁₇H₁₂Cl₂O
MW	303.19
InChIKey	KIPPRWZRZJOSEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
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	5.06
logP	5.2059
PSA	17.07
MR	83.9275
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.01811
PM7_Total_Energy_ev	-3078.78554
PM7_Electronic_Energy_ev	-20569.45869
PM7_Dipole_Debye	3.00409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	299.34
PM7_COSMO_Volue_cubic_ang	339.01
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	3.150117452463027
OPENEYE_Name	(2~{E})-2-[(2,4-dichlorophenyl)methylene]tetralin-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)CC2
Canonical_SMILES	Clc1ccc(c(c1)Cl)/C=C/1CCc2c(C1=O)cccc2
InChI	1/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2
InChI_3D	1S/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2/b13-9+
AuxInfo	1/0/N:2,1,5,3,16,17,4,6,15,7,10,9,14,11,8,12,13,19,20,18/rA:32nCCCCCCCCCCCCCCCCCOClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;6.7197,1.8821,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;7.5886,1.387,0;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;2.6037,-1.4989,0;8.4524,1.8907,0;6.7282,-1.1283,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;6.7182,2.3821,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;
Duplicates	CHEMBL104439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104439.sdf