CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194713 (2537347)

Formula C₁₇H₁₃ClO₂

MW 284.74

InChIKey GEKQWRKWRRNCAA-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 -36.35692

PM7_Total_Energy_ev -3120.76134

PM7_Electronic_Energy_ev -20820.73514

PM7_Dipole_Debye 4.84041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 289.61

PM7_COSMO_Volue_cubic_ang 327.8

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.9059133472898044

OPENEYE_Name (2~{E})-2-[(2-chlorophenyl)methylene]-6-hydroxy-tetralin-1-one

SMILES c1ccc(c(c1)C=C2C(=O)c3ccc(cc3CC2)O)Cl

Canonical_SMILES Oc1ccc2c(c1)CC/C(=Cc1ccccc1Cl)/C2=O

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

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

AuxInfo 1/0/N:1,2,4,6,16,17,5,3,15,7,10,9,14,11,8,12,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s7d8;s5d7;d6s9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.7197,1.8821,0;7.5886,1.387,0;.8679,-.4978,0;5.8536,1.3821,0;;7.5914,.3818,0;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;0,1.0057,0;6.7254,-.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;-.8675,1.5032,0;6.7282,-1.1283,0;6.7182,2.3821,0;8.0205,1.6389,0;.8677,-.9978,0;5.4202,1.6315,0;-.4327,-.2506,0;8.0259,.1343,0;.8679,2.0135,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-1.2998,1.2519,0;

Duplicates CHEMBL5194713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194713.sdf

Formula	C₁₇H₁₃ClO₂
MW	284.74
InChIKey	GEKQWRKWRRNCAA-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	-36.35692
PM7_Total_Energy_ev	-3120.76134
PM7_Electronic_Energy_ev	-20820.73514
PM7_Dipole_Debye	4.84041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	289.61
PM7_COSMO_Volue_cubic_ang	327.8
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.9059133472898044
OPENEYE_Name	(2~{E})-2-[(2-chlorophenyl)methylene]-6-hydroxy-tetralin-1-one
SMILES	c1ccc(c(c1)C=C2C(=O)c3ccc(cc3CC2)O)Cl
Canonical_SMILES	Oc1ccc2c(c1)CC/C(=Cc1ccccc1Cl)/C2=O
InChI	1/C17H13ClO2/c18-16-4-2-1-3-12(16)9-13-6-5-11-10-14(19)7-8-15(11)17(13)20/h1-4,7-10,19H,5-6H2
InChI_3D	1S/C17H13ClO2/c18-16-4-2-1-3-12(16)9-13-6-5-11-10-14(19)7-8-15(11)17(13)20/h1-4,7-10,19H,5-6H2/b13-9+
AuxInfo	1/0/N:1,2,4,6,16,17,5,3,15,7,10,9,14,11,8,12,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s7d8;s5d7;d6s9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.7197,1.8821,0;7.5886,1.387,0;.8679,-.4978,0;5.8536,1.3821,0;;7.5914,.3818,0;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;0,1.0057,0;6.7254,-.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;-.8675,1.5032,0;6.7282,-1.1283,0;6.7182,2.3821,0;8.0205,1.6389,0;.8677,-.9978,0;5.4202,1.6315,0;-.4327,-.2506,0;8.0259,.1343,0;.8679,2.0135,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-1.2998,1.2519,0;
Duplicates	CHEMBL5194713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194713.sdf