CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196346_p0 (2539121)

Formula C₁₅H₁₅ClN₂O

MW 274.75

InChIKey JKEPFCSSISUAKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.6598

PSA 45.15

MR 79.0445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.2119

PM7_Total_Energy_ev -2979.00432

PM7_Electronic_Energy_ev -20543.13422

PM7_Dipole_Debye 3.95691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 287.53

PM7_COSMO_Volue_cubic_ang 320.88

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 2.6922574829194232

OPENEYE_Name [(1~{S},3~{S})-7-chloro-1-(4-pyridyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

SMILES c1cc(cc2c1CC(NC2c3ccncc3)CO)Cl

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H](N1)c1ccncc1)Cl

InChI 1/C15H15ClN2O/c16-12-2-1-11-7-13(9-19)18-15(14(11)8-12)10-3-5-17-6-4-10/h1-6,8,13,15,18-19H,7,9H2

InChI_3D 1S/C15H15ClN2O/c16-12-2-1-11-7-13(9-19)18-15(14(11)8-12)10-3-5-17-6-4-10/h1-6,8,13,15,18-19H,7,9H2/t13-,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,7,12,5,15,9,8,11,14,10,13,19,16,17,18/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s5d8;s2d5;s8;s9s10;s12;s14;s6d7;s13s14;s15;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s15;s17;s18;/rC:.8707,-.4993,0;;3.4019,3.7886,0;4.7264,2.668,0;.8707,1.5185,0;4.0512,4.556,0;5.3757,3.4353,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;5.0414,4.3833,0;3.4848,1.0014,0;6.1912,.4562,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;2.9097,3.8767,0;4.8948,2.1972,0;.8707,2.0185,0;3.8807,5.026,0;5.8675,3.3451,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;3.9191,1.2491,0;6.3646,.9252,0;

Duplicates CHEMBL5196346_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196346_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196346_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196346_p0.sdf

Formula	C₁₅H₁₅ClN₂O
MW	274.75
InChIKey	JKEPFCSSISUAKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.6598
PSA	45.15
MR	79.0445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.2119
PM7_Total_Energy_ev	-2979.00432
PM7_Electronic_Energy_ev	-20543.13422
PM7_Dipole_Debye	3.95691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	287.53
PM7_COSMO_Volue_cubic_ang	320.88
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	2.6922574829194232
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(4-pyridyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES	c1cc(cc2c1CC(NC2c3ccncc3)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H](N1)c1ccncc1)Cl
InChI	1/C15H15ClN2O/c16-12-2-1-11-7-13(9-19)18-15(14(11)8-12)10-3-5-17-6-4-10/h1-6,8,13,15,18-19H,7,9H2
InChI_3D	1S/C15H15ClN2O/c16-12-2-1-11-7-13(9-19)18-15(14(11)8-12)10-3-5-17-6-4-10/h1-6,8,13,15,18-19H,7,9H2/t13-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,7,12,5,15,9,8,11,14,10,13,19,16,17,18/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s5d8;s2d5;s8;s9s10;s12;s14;s6d7;s13s14;s15;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s15;s17;s18;/rC:.8707,-.4993,0;;3.4019,3.7886,0;4.7264,2.668,0;.8707,1.5185,0;4.0512,4.556,0;5.3757,3.4353,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;5.0414,4.3833,0;3.4848,1.0014,0;6.1912,.4562,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;2.9097,3.8767,0;4.8948,2.1972,0;.8707,2.0185,0;3.8807,5.026,0;5.8675,3.3451,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;3.9191,1.2491,0;6.3646,.9252,0;
Duplicates	CHEMBL5196346_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196346_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196346_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196346_p0.sdf