CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188010 (2529950)

Formula C₁₇H₁₃ClO₂

MW 284.74

InChIKey BPBIOPOQEMQCGG-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 -32.29111

PM7_Total_Energy_ev -3120.60372

PM7_Electronic_Energy_ev -20680.76795

PM7_Dipole_Debye 3.42086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 294.97

PM7_COSMO_Volue_cubic_ang 327.37

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 3.1384907735982965

OPENEYE_Name (2~{E})-2-[(3-chlorophenyl)methylene]-5-hydroxy-tetralin-1-one

SMILES c1cc2c(c(c1)O)CCC(=Cc3cccc(c3)Cl)C2=O

Canonical_SMILES Clc1cccc(c1)/C=C/1CCc2c(C1=O)cccc2O

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

InChI_3D 1S/C17H13ClO2/c18-13-4-1-3-11(10-13)9-12-7-8-14-15(17(12)20)5-2-6-16(14)19/h1-6,9-10,19H,7-8H2/b12-9+

AuxInfo 1/0/N:2,1,4,6,3,5,17,16,15,7,9,14,12,10,8,11,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d7;d8;d5s10;d6s7;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:;7.5914,.3742,0;.8679,-.4978,0;6.7231,-.1219,0;0,1.0057,0;7.593,1.3794,0;5.858,1.3821,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;.8679,1.5135,0;6.7263,1.8885,0;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;.8679,2.5135,0;6.7279,2.8885,0;-.4327,-.2506,0;8.0237,.1229,0;.8677,-.9978,0;6.7223,-.6219,0;-.4337,1.2544,0;8.0271,1.6274,0;5.4246,1.6315,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;.4349,2.7635,0;

Duplicates CHEMBL5188010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188010.sdf

Formula	C₁₇H₁₃ClO₂
MW	284.74
InChIKey	BPBIOPOQEMQCGG-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	-32.29111
PM7_Total_Energy_ev	-3120.60372
PM7_Electronic_Energy_ev	-20680.76795
PM7_Dipole_Debye	3.42086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	294.97
PM7_COSMO_Volue_cubic_ang	327.37
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	3.1384907735982965
OPENEYE_Name	(2~{E})-2-[(3-chlorophenyl)methylene]-5-hydroxy-tetralin-1-one
SMILES	c1cc2c(c(c1)O)CCC(=Cc3cccc(c3)Cl)C2=O
Canonical_SMILES	Clc1cccc(c1)/C=C/1CCc2c(C1=O)cccc2O
InChI	1/C17H13ClO2/c18-13-4-1-3-11(10-13)9-12-7-8-14-15(17(12)20)5-2-6-16(14)19/h1-6,9-10,19H,7-8H2
InChI_3D	1S/C17H13ClO2/c18-13-4-1-3-11(10-13)9-12-7-8-14-15(17(12)20)5-2-6-16(14)19/h1-6,9-10,19H,7-8H2/b12-9+
AuxInfo	1/0/N:2,1,4,6,3,5,17,16,15,7,9,14,12,10,8,11,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d7;d8;d5s10;d6s7;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:;7.5914,.3742,0;.8679,-.4978,0;6.7231,-.1219,0;0,1.0057,0;7.593,1.3794,0;5.858,1.3821,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;.8679,1.5135,0;6.7263,1.8885,0;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;.8679,2.5135,0;6.7279,2.8885,0;-.4327,-.2506,0;8.0237,.1229,0;.8677,-.9978,0;6.7223,-.6219,0;-.4337,1.2544,0;8.0271,1.6274,0;5.4246,1.6315,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;.4349,2.7635,0;
Duplicates	CHEMBL5188010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188010.sdf