CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188072_p0 (2530008)

Formula C₁₇H₁₄ClFN₂O

MW 316.76

InChIKey FOCXMVHYNSFKMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

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 2.91

logP 3.27558

PSA 56.05

MR 85.9225

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.46917

PM7_Total_Energy_ev -3676.37679

PM7_Electronic_Energy_ev -25073.38975

PM7_Dipole_Debye 3.40879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 323.6

PM7_COSMO_Volue_cubic_ang 361.55

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.5075

PM7_Electronigativity_ev 5.5075

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.534850978906887

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

SMILES C(#N)c1cc(cc(c1)F)C2c3ccc(cc3CC(N2)CO)Cl

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

InChI 1/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2

InChI_3D 1S/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/t15-,17-/m0/s1

AuxInfo 1/0/N:3,2,4,5,7,6,14,1,17,8,11,10,13,12,16,9,15,22,21,18,19,20/rA:36cCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2;s4d6;s7d9;d5s6;s3d7;s11;s9s10;s14;s16;t1;s15s16;s17;s12;s13;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s19;s20;/rC:3.7077,5.4964,0;.8707,1.5185,0;0,1.0089,0;3.406,3.7901,0;5.0381,4.3792,0;4.7323,2.6713,0;.8707,-.4993,0;4.0486,4.5563,0;1.7414,1.0089,0;3.7428,2.8485,0;1.7371,0,0;5.3849,3.4358,0;;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.3668,6.4365,0;3.4848,1.0014,0;6.1912,.4562,0;6.3693,3.2595,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.9138,3.8782,0;5.3593,4.7623,0;4.9007,2.2005,0;.8712,-.9993,0;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 CHEMBL5188072_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p0.sdf

Formula	C₁₇H₁₄ClFN₂O
MW	316.76
InChIKey	FOCXMVHYNSFKMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
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	2.91
logP	3.27558
PSA	56.05
MR	85.9225
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.46917
PM7_Total_Energy_ev	-3676.37679
PM7_Electronic_Energy_ev	-25073.38975
PM7_Dipole_Debye	3.40879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	323.6
PM7_COSMO_Volue_cubic_ang	361.55
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.5075
PM7_Electronigativity_ev	5.5075
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.534850978906887
OPENEYE_Name	3-[(1~{S},3~{S})-6-chloro-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-fluoro-benzonitrile
SMILES	C(#N)c1cc(cc(c1)F)C2c3ccc(cc3CC(N2)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2cc(Cl)ccc2[C@@H](N1)c1cc(F)cc(c1)C#N
InChI	1/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2
InChI_3D	1S/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/t15-,17-/m0/s1
AuxInfo	1/0/N:3,2,4,5,7,6,14,1,17,8,11,10,13,12,16,9,15,22,21,18,19,20/rA:36cCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2;s4d6;s7d9;d5s6;s3d7;s11;s9s10;s14;s16;t1;s15s16;s17;s12;s13;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s19;s20;/rC:3.7077,5.4964,0;.8707,1.5185,0;0,1.0089,0;3.406,3.7901,0;5.0381,4.3792,0;4.7323,2.6713,0;.8707,-.4993,0;4.0486,4.5563,0;1.7414,1.0089,0;3.7428,2.8485,0;1.7371,0,0;5.3849,3.4358,0;;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.3668,6.4365,0;3.4848,1.0014,0;6.1912,.4562,0;6.3693,3.2595,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.9138,3.8782,0;5.3593,4.7623,0;4.9007,2.2005,0;.8712,-.9993,0;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	CHEMBL5188072_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p0.sdf