CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198295 (2541208)

Formula C₁₇H₁₃ClO₂

MW 284.74

InChIKey QADKJXAAQMCLQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.2581

PSA 37.3

MR 80.9405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.75038

PM7_Total_Energy_ev -3120.63201

PM7_Electronic_Energy_ev -20431.11821

PM7_Dipole_Debye 1.85275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 296.1

PM7_COSMO_Volue_cubic_ang 325.86

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.1744047262489516

OPENEYE_Name (2~{E})-2-[(4-chlorophenyl)methylene]-7-hydroxy-tetralin-1-one

SMILES c1cc(ccc1C=C2C(=O)c3cc(ccc3CC2)O)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/1CCc2c(C1=O)cc(cc2)O

InChI 1/C17H13ClO2/c18-14-6-1-11(2-7-14)9-13-4-3-12-5-8-15(19)10-16(12)17(13)20/h1-2,5-10,19H,3-4H2

InChI_3D 1S/C17H13ClO2/c18-14-6-1-11(2-7-14)9-13-4-3-12-5-8-15(19)10-16(12)17(13)20/h1-2,5-10,19H,3-4H2/b13-9+

AuxInfo 1/0/N:1,2,16,17,3,5,6,4,15,7,9,10,14,12,11,8,13,20,19,18/E:(1,2)(6,7)/rA:33nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.721,-.1257,0;5.8536,1.3769,0;.8679,1.5135,0;0,1.0057,0;7.5915,.3768,0;6.7242,1.8794,0;.8679,-.4978,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;;7.5976,1.3819,0;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;-.8653,-.5012,0;8.4637,1.8818,0;6.7202,-.6257,0;5.4203,1.6264,0;.8679,2.0135,0;-.4337,1.2544,0;8.0238,.1255,0;6.7228,2.3794,0;.8677,-.9978,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.8646,-1.0012,0;

Duplicates CHEMBL5198295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198295.sdf

Formula	C₁₇H₁₃ClO₂
MW	284.74
InChIKey	QADKJXAAQMCLQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.2581
PSA	37.3
MR	80.9405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.75038
PM7_Total_Energy_ev	-3120.63201
PM7_Electronic_Energy_ev	-20431.11821
PM7_Dipole_Debye	1.85275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	296.1
PM7_COSMO_Volue_cubic_ang	325.86
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.1744047262489516
OPENEYE_Name	(2~{E})-2-[(4-chlorophenyl)methylene]-7-hydroxy-tetralin-1-one
SMILES	c1cc(ccc1C=C2C(=O)c3cc(ccc3CC2)O)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/1CCc2c(C1=O)cc(cc2)O
InChI	1/C17H13ClO2/c18-14-6-1-11(2-7-14)9-13-4-3-12-5-8-15(19)10-16(12)17(13)20/h1-2,5-10,19H,3-4H2
InChI_3D	1S/C17H13ClO2/c18-14-6-1-11(2-7-14)9-13-4-3-12-5-8-15(19)10-16(12)17(13)20/h1-2,5-10,19H,3-4H2/b13-9+
AuxInfo	1/0/N:1,2,16,17,3,5,6,4,15,7,9,10,14,12,11,8,13,20,19,18/E:(1,2)(6,7)/rA:33nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.721,-.1257,0;5.8536,1.3769,0;.8679,1.5135,0;0,1.0057,0;7.5915,.3768,0;6.7242,1.8794,0;.8679,-.4978,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;;7.5976,1.3819,0;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;-.8653,-.5012,0;8.4637,1.8818,0;6.7202,-.6257,0;5.4203,1.6264,0;.8679,2.0135,0;-.4337,1.2544,0;8.0238,.1255,0;6.7228,2.3794,0;.8677,-.9978,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5198295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198295.sdf