CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197748_p0 (2540643)

Formula C₁₅H₁₅ClN₂O

MW 274.75

InChIKey CPVOPCAYJJDFAA-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 2.17

logP 2.6598

PSA 45.15

MR 79.0445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.40339

PM7_Total_Energy_ev -2978.99625

PM7_Electronic_Energy_ev -20544.77579

PM7_Dipole_Debye 4.31448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 287.37

PM7_COSMO_Volue_cubic_ang 320.57

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.6833789779515587

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

SMILES c1cc(cnc1)C2c3cc(ccc3CC(N2)CO)Cl

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H](N1)c1cccnc1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,6,12,5,7,15,9,8,11,14,10,13,19,16,17,18/rA:34cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s3;s5d9;s4d5;s9;s8s10;s12;s14;d6s7;s13s14;s15;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s15;s17;s18;/rC:4.0486,4.5563,0;3.406,3.7901,0;.8707,-.4993,0;;.8707,1.5185,0;5.0381,4.3792,0;4.7323,2.6713,0;3.7428,2.8485,0;1.7371,0,0;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;5.3849,3.4358,0;3.4848,1.0014,0;6.1912,.4562,0;-.8675,1.5063,0;3.8781,5.0264,0;2.9138,3.8782,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;5.3593,4.7623,0;4.9007,2.2005,0;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 CHEMBL5197748_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197748_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197748_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197748_p0.sdf

Formula	C₁₅H₁₅ClN₂O
MW	274.75
InChIKey	CPVOPCAYJJDFAA-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	2.17
logP	2.6598
PSA	45.15
MR	79.0445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.40339
PM7_Total_Energy_ev	-2978.99625
PM7_Electronic_Energy_ev	-20544.77579
PM7_Dipole_Debye	4.31448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	287.37
PM7_COSMO_Volue_cubic_ang	320.57
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.6833789779515587
OPENEYE_Name	[(1~{R},3~{S})-7-chloro-1-(3-pyridyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES	c1cc(cnc1)C2c3cc(ccc3CC(N2)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H](N1)c1cccnc1)Cl
InChI	1/C15H15ClN2O/c16-12-4-3-10-6-13(9-19)18-15(14(10)7-12)11-2-1-5-17-8-11/h1-5,7-8,13,15,18-19H,6,9H2
InChI_3D	1S/C15H15ClN2O/c16-12-4-3-10-6-13(9-19)18-15(14(10)7-12)11-2-1-5-17-8-11/h1-5,7-8,13,15,18-19H,6,9H2/t13-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,12,5,7,15,9,8,11,14,10,13,19,16,17,18/rA:34cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s3;s5d9;s4d5;s9;s8s10;s12;s14;d6s7;s13s14;s15;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s15;s17;s18;/rC:4.0486,4.5563,0;3.406,3.7901,0;.8707,-.4993,0;;.8707,1.5185,0;5.0381,4.3792,0;4.7323,2.6713,0;3.7428,2.8485,0;1.7371,0,0;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;5.3849,3.4358,0;3.4848,1.0014,0;6.1912,.4562,0;-.8675,1.5063,0;3.8781,5.0264,0;2.9138,3.8782,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;5.3593,4.7623,0;4.9007,2.2005,0;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	CHEMBL5197748_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197748_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197748_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197748_p0.sdf