CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191331_p0 (2533643)

Formula C₁₆H₁₆ClNO

MW 273.76

InChIKey CJODZHGQJICPBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.2648

PSA 32.26

MR 81.2495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.56536

PM7_Total_Energy_ev -2929.28638

PM7_Electronic_Energy_ev -20770.07794

PM7_Dipole_Debye 2.6773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 282.87

PM7_COSMO_Volue_cubic_ang 326.33

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 2.533546915725456

OPENEYE_Name [(1~{S},3~{S})-8-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

SMILES c1ccc(cc1)C2c3c(cccc3Cl)CC(N2)CO

Canonical_SMILES OC[C@@H]1Cc2cccc(c2[C@@H](N1)c1ccccc1)Cl

InChI 1/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2

InChI_3D 1S/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2/t13-,16-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,16,9,10,15,12,11,14,19,17,18/E:(2,3)(5,6)/rA:35cCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s10;s9s11;s13;s15;s14s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s17;s18;/rC:5.0414,4.3833,0;5.3823,3.4431,0;4.0578,4.5638,0;;4.733,2.6757,0;3.4085,3.7964,0;.8707,-.4993,0;0,1.0089,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;6.1912,.4562,0;.8707,2.5185,0;5.3643,4.765,0;5.8745,3.355,0;3.8894,5.0346,0;-.4326,-.2506,0;4.9035,2.2057,0;2.9167,3.8867,0;.8712,-.9993,0;-.4338,1.2576,0;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 CHEMBL5191331_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p0.sdf

Formula	C₁₆H₁₆ClNO
MW	273.76
InChIKey	CJODZHGQJICPBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.2648
PSA	32.26
MR	81.2495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.56536
PM7_Total_Energy_ev	-2929.28638
PM7_Electronic_Energy_ev	-20770.07794
PM7_Dipole_Debye	2.6773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	282.87
PM7_COSMO_Volue_cubic_ang	326.33
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	2.533546915725456
OPENEYE_Name	[(1~{S},3~{S})-8-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES	c1ccc(cc1)C2c3c(cccc3Cl)CC(N2)CO
Canonical_SMILES	OC[C@@H]1Cc2cccc(c2[C@@H](N1)c1ccccc1)Cl
InChI	1/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2
InChI_3D	1S/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2/t13-,16-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,16,9,10,15,12,11,14,19,17,18/E:(2,3)(5,6)/rA:35cCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s10;s9s11;s13;s15;s14s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s17;s18;/rC:5.0414,4.3833,0;5.3823,3.4431,0;4.0578,4.5638,0;;4.733,2.6757,0;3.4085,3.7964,0;.8707,-.4993,0;0,1.0089,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;6.1912,.4562,0;.8707,2.5185,0;5.3643,4.765,0;5.8745,3.355,0;3.8894,5.0346,0;-.4326,-.2506,0;4.9035,2.2057,0;2.9167,3.8867,0;.8712,-.9993,0;-.4338,1.2576,0;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	CHEMBL5191331_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p0.sdf