CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188627 (2530617)

Formula C₁₇H₁₈FNO₂

MW 287.33

InChIKey JAINUECTMBLRLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.4706

PSA 21.7

MR 83.865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.41436

PM7_Total_Energy_ev -3572.16799

PM7_Electronic_Energy_ev -24265.58529

PM7_Dipole_Debye 4.02042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 309.33

PM7_COSMO_Volue_cubic_ang 342.42

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.1629875047450335

OPENEYE_Name 2-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline

SMILES c1cc(ccc1N2Cc3cc(c(cc3CC2)OC)OC)F

Canonical_SMILES COc1cc2CN(CCc2cc1OC)c1ccc(cc1)F

InChI 1/C17H18FNO2/c1-20-16-9-12-7-8-19(11-13(12)10-17(16)21-2)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3

InChI_3D 1S/C17H18FNO2/c1-20-16-9-12-7-8-19(11-13(12)10-17(16)21-2)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3

AuxInfo 1/0/N:16,17,3,4,1,2,13,15,5,6,14,7,8,12,9,10,11,21,18,19,20/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;s7;s8;s13;;;s9s14s15;s10s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9947,0;6.0886,1.4876,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;6.9686,2.988,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4947,0;6.5195,1.234,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;

Duplicates CHEMBL5188627

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188627.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188627.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188627.sdf

Formula	C₁₇H₁₈FNO₂
MW	287.33
InChIKey	JAINUECTMBLRLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.4706
PSA	21.7
MR	83.865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.41436
PM7_Total_Energy_ev	-3572.16799
PM7_Electronic_Energy_ev	-24265.58529
PM7_Dipole_Debye	4.02042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	309.33
PM7_COSMO_Volue_cubic_ang	342.42
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.1629875047450335
OPENEYE_Name	2-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1cc(ccc1N2Cc3cc(c(cc3CC2)OC)OC)F
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)c1ccc(cc1)F
InChI	1/C17H18FNO2/c1-20-16-9-12-7-8-19(11-13(12)10-17(16)21-2)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3
InChI_3D	1S/C17H18FNO2/c1-20-16-9-12-7-8-19(11-13(12)10-17(16)21-2)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3
AuxInfo	1/0/N:16,17,3,4,1,2,13,15,5,6,14,7,8,12,9,10,11,21,18,19,20/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;s7;s8;s13;;;s9s14s15;s10s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9947,0;6.0886,1.4876,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;6.9686,2.988,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4947,0;6.5195,1.234,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;
Duplicates	CHEMBL5188627
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188627.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188627.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188627.sdf