CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193084_p0 (2535545)

Formula C₁₆H₁₄Cl₂FNO

MW 326.2

InChIKey IJMATIHLNDUMEG-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 3.76

logP 4.0573

PSA 32.26

MR 86.2175

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.5701

PM7_Total_Energy_ev -3634.97681

PM7_Electronic_Energy_ev -24404.78379

PM7_Dipole_Debye 2.19516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 318.24

PM7_COSMO_Volue_cubic_ang 356.95

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 3.0449719010561425

OPENEYE_Name [(1~{S},3~{S})-6-chloro-1-(3-chloro-5-fluoro-phenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

SMILES c1cc(cc2c1C(NC(C2)CO)c3cc(cc(c3)Cl)F)Cl

Canonical_SMILES OC[C@@H]1Cc2cc(Cl)ccc2[C@@H](N1)c1cc(F)cc(c1)Cl

InChI 1/C16H14Cl2FNO/c17-11-1-2-15-9(3-11)6-14(8-21)20-16(15)10-4-12(18)7-13(19)5-10/h1-5,7,14,16,20-21H,6,8H2

InChI_3D 1S/C16H14Cl2FNO/c17-11-1-2-15-9(3-11)6-14(8-21)20-16(15)10-4-12(18)7-13(19)5-10/h1-5,7,14,16,20-21H,6,8H2/t14-,16-/m0/s1

AuxInfo 1/0/N:2,1,5,4,3,13,6,16,9,8,11,12,10,15,7,14,20,21,19,17,18/rA:35cCCCCCCCCCCCCCCCCNOFClClHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s3d6;s2d5;d4s6;s9;s7s8;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;/rC:.8707,1.5185,0;0,1.0089,0;4.7272,2.6722,0;3.4043,3.7949,0;.8707,-.4993,0;5.0379,4.3793,0;1.7414,1.0089,0;3.7428,2.8485,0;1.7371,0,0;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;6.36,3.2523,0;-.8653,-.5013,0;3.7133,5.5067,0;.8707,2.0185,0;-.4338,1.2576,0;4.8956,2.2015,0;2.9121,3.883,0;.8712,-.9993,0;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 CHEMBL5193084_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193084_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193084_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193084_p0.sdf

Formula	C₁₆H₁₄Cl₂FNO
MW	326.2
InChIKey	IJMATIHLNDUMEG-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	3.76
logP	4.0573
PSA	32.26
MR	86.2175
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.5701
PM7_Total_Energy_ev	-3634.97681
PM7_Electronic_Energy_ev	-24404.78379
PM7_Dipole_Debye	2.19516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	318.24
PM7_COSMO_Volue_cubic_ang	356.95
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	3.0449719010561425
OPENEYE_Name	[(1~{S},3~{S})-6-chloro-1-(3-chloro-5-fluoro-phenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES	c1cc(cc2c1C(NC(C2)CO)c3cc(cc(c3)Cl)F)Cl
Canonical_SMILES	OC[C@@H]1Cc2cc(Cl)ccc2[C@@H](N1)c1cc(F)cc(c1)Cl
InChI	1/C16H14Cl2FNO/c17-11-1-2-15-9(3-11)6-14(8-21)20-16(15)10-4-12(18)7-13(19)5-10/h1-5,7,14,16,20-21H,6,8H2
InChI_3D	1S/C16H14Cl2FNO/c17-11-1-2-15-9(3-11)6-14(8-21)20-16(15)10-4-12(18)7-13(19)5-10/h1-5,7,14,16,20-21H,6,8H2/t14-,16-/m0/s1
AuxInfo	1/0/N:2,1,5,4,3,13,6,16,9,8,11,12,10,15,7,14,20,21,19,17,18/rA:35cCCCCCCCCCCCCCCCCNOFClClHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s3d6;s2d5;d4s6;s9;s7s8;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;/rC:.8707,1.5185,0;0,1.0089,0;4.7272,2.6722,0;3.4043,3.7949,0;.8707,-.4993,0;5.0379,4.3793,0;1.7414,1.0089,0;3.7428,2.8485,0;1.7371,0,0;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;6.36,3.2523,0;-.8653,-.5013,0;3.7133,5.5067,0;.8707,2.0185,0;-.4338,1.2576,0;4.8956,2.2015,0;2.9121,3.883,0;.8712,-.9993,0;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	CHEMBL5193084_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193084_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193084_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193084_p0.sdf