CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191498 (2533830)

Formula C₁₇H₁₅ClO₂

MW 286.76

InChIKey HLUBOHGJNPWDGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.438

PSA 26.3

MR 80.2845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.65437

PM7_Total_Energy_ev -3147.75067

PM7_Electronic_Energy_ev -20703.50865

PM7_Dipole_Debye 5.68366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 309.74

PM7_COSMO_Volue_cubic_ang 331.45

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.77987179108009

OPENEYE_Name 7-[(4-chlorophenyl)methoxy]tetralin-1-one

SMILES c1cc(cc2c1CCCC2=O)OCc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)COc1ccc2c(c1)C(=O)CCC2

InChI 1/C17H15ClO2/c18-14-7-4-12(5-8-14)11-20-15-9-6-13-2-1-3-17(19)16(13)10-15/h4-10H,1-3,11H2

InChI_3D 1S/C17H15ClO2/c18-14-7-4-12(5-8-14)11-20-15-9-6-13-2-1-3-17(19)16(13)10-15/h4-10H,1-3,11H2

AuxInfo 1/0/N:16,14,15,2,3,1,5,6,4,7,17,10,9,12,11,8,13,20,18,19/E:(4,5)(7,8)/rA:35nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s4d7;s5d6;s8;s9;s13;s14s15;s10;d13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,1.5135,0;.0057,-2.9975,0;-1.7293,-3,0;0,1.0057,0;.0072,-4.0027,0;-1.7278,-4.0052,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;-.8625,-2.5012,0;;-.8596,-4.5116,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8639,-1.5012,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8582,-5.5116,0;.8679,2.0135,0;.438,-2.7463,0;-2.1623,-2.7499,0;-.4337,1.2544,0;.4413,-4.2508,0;-2.1612,-4.2545,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;

Duplicates CHEMBL5191498

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191498.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191498.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191498.sdf

Formula	C₁₇H₁₅ClO₂
MW	286.76
InChIKey	HLUBOHGJNPWDGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.438
PSA	26.3
MR	80.2845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.65437
PM7_Total_Energy_ev	-3147.75067
PM7_Electronic_Energy_ev	-20703.50865
PM7_Dipole_Debye	5.68366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	309.74
PM7_COSMO_Volue_cubic_ang	331.45
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.77987179108009
OPENEYE_Name	7-[(4-chlorophenyl)methoxy]tetralin-1-one
SMILES	c1cc(cc2c1CCCC2=O)OCc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)COc1ccc2c(c1)C(=O)CCC2
InChI	1/C17H15ClO2/c18-14-7-4-12(5-8-14)11-20-15-9-6-13-2-1-3-17(19)16(13)10-15/h4-10H,1-3,11H2
InChI_3D	1S/C17H15ClO2/c18-14-7-4-12(5-8-14)11-20-15-9-6-13-2-1-3-17(19)16(13)10-15/h4-10H,1-3,11H2
AuxInfo	1/0/N:16,14,15,2,3,1,5,6,4,7,17,10,9,12,11,8,13,20,18,19/E:(4,5)(7,8)/rA:35nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s4d7;s5d6;s8;s9;s13;s14s15;s10;d13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,1.5135,0;.0057,-2.9975,0;-1.7293,-3,0;0,1.0057,0;.0072,-4.0027,0;-1.7278,-4.0052,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;-.8625,-2.5012,0;;-.8596,-4.5116,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8639,-1.5012,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8582,-5.5116,0;.8679,2.0135,0;.438,-2.7463,0;-2.1623,-2.7499,0;-.4337,1.2544,0;.4413,-4.2508,0;-2.1612,-4.2545,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;
Duplicates	CHEMBL5191498
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191498.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191498.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191498.sdf