CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189636_p0 (2531727)

Formula C₁₆H₁₄Cl₃NO

MW 342.65

InChIKey HWDYWVRNXBUCEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

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 4.25

logP 4.5716

PSA 32.26

MR 91.2695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.788

PM7_Total_Energy_ev -3436.29383

PM7_Electronic_Energy_ev -24137.60119

PM7_Dipole_Debye 3.62351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 330.1

PM7_COSMO_Volue_cubic_ang 371.09

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 3.022556489576328

OPENEYE_Name [(1~{S},3~{S})-7-chloro-1-(3,5-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

SMILES c1cc(cc2c1CC(NC2c3cc(cc(c3)Cl)Cl)CO)Cl

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H](N1)c1cc(Cl)cc(c1)Cl)Cl

InChI 1/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2

InChI_3D 1S/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/t14-,16-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,6,5,16,7,8,10,11,12,15,9,14,19,20,21,17,18/E:(3,4)(12,13)(18,19)/rA:35cCCCCCCCCCCCCCCCCNOClClClHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;s8s9;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;/rC:.8707,-.4993,0;;4.7272,2.6722,0;3.4043,3.7949,0;.8707,1.5185,0;5.0379,4.3793,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;0,1.0089,0;5.3765,3.4329,0;4.0501,4.5652,0;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;-.8675,1.5063,0;6.36,3.2523,0;3.7133,5.5067,0;.8712,-.9993,0;-.4326,-.2506,0;4.8956,2.2015,0;2.9121,3.883,0;.8707,2.0185,0;5.3625,4.7596,0;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 CHEMBL5189636_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p0.sdf

Formula	C₁₆H₁₄Cl₃NO
MW	342.65
InChIKey	HWDYWVRNXBUCEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
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	4.25
logP	4.5716
PSA	32.26
MR	91.2695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.788
PM7_Total_Energy_ev	-3436.29383
PM7_Electronic_Energy_ev	-24137.60119
PM7_Dipole_Debye	3.62351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	330.1
PM7_COSMO_Volue_cubic_ang	371.09
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	3.022556489576328
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(3,5-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES	c1cc(cc2c1CC(NC2c3cc(cc(c3)Cl)Cl)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H](N1)c1cc(Cl)cc(c1)Cl)Cl
InChI	1/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2
InChI_3D	1S/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/t14-,16-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,6,5,16,7,8,10,11,12,15,9,14,19,20,21,17,18/E:(3,4)(12,13)(18,19)/rA:35cCCCCCCCCCCCCCCCCNOClClClHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;s8s9;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;/rC:.8707,-.4993,0;;4.7272,2.6722,0;3.4043,3.7949,0;.8707,1.5185,0;5.0379,4.3793,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;0,1.0089,0;5.3765,3.4329,0;4.0501,4.5652,0;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;-.8675,1.5063,0;6.36,3.2523,0;3.7133,5.5067,0;.8712,-.9993,0;-.4326,-.2506,0;4.8956,2.2015,0;2.9121,3.883,0;.8707,2.0185,0;5.3625,4.7596,0;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	CHEMBL5189636_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p0.sdf