CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198875_s0 (2541824)

Formula C₁₈H₂₀FNO₂

MW 301.36

InChIKey ZYOREGUUJZKZSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 4.05

logP 4.0316

PSA 21.7

MR 88.672

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.38455

PM7_Total_Energy_ev -3722.20965

PM7_Electronic_Energy_ev -26777.13461

PM7_Dipole_Debye 3.83994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.102

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 318.75

PM7_COSMO_Volue_cubic_ang 363.44

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.102

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.1115

PM7_Electronigativity_ev 4.1115

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.1180844818944995

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

SMILES c1cc(ccc1N2CCc3cc(c(cc3C2C)OC)OC)F

Canonical_SMILES COc1cc2c(cc1OC)CCN([C@H]2C)c1ccc(cc1)F

InChI 1/C18H20FNO2/c1-12-16-11-18(22-3)17(21-2)10-13(16)8-9-20(12)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3

InChI_3D 1S/C18H20FNO2/c1-12-16-11-18(22-3)17(21-2)10-13(16)8-9-20(12)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:16,17,18,3,4,1,2,13,14,5,6,15,7,12,9,8,10,11,22,19,20,21/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;s7;s13;s8;s15;;;s9s14s15;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;-.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;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;-.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 CHEMBL5198875_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198875_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198875_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198875_s0.sdf

Formula	C₁₈H₂₀FNO₂
MW	301.36
InChIKey	ZYOREGUUJZKZSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	4.05
logP	4.0316
PSA	21.7
MR	88.672
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.38455
PM7_Total_Energy_ev	-3722.20965
PM7_Electronic_Energy_ev	-26777.13461
PM7_Dipole_Debye	3.83994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.102
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	318.75
PM7_COSMO_Volue_cubic_ang	363.44
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.102
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.1115
PM7_Electronigativity_ev	4.1115
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.1180844818944995
OPENEYE_Name	(1~{S})-2-(4-fluorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1cc(ccc1N2CCc3cc(c(cc3C2C)OC)OC)F
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@H]2C)c1ccc(cc1)F
InChI	1/C18H20FNO2/c1-12-16-11-18(22-3)17(21-2)10-13(16)8-9-20(12)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3
InChI_3D	1S/C18H20FNO2/c1-12-16-11-18(22-3)17(21-2)10-13(16)8-9-20(12)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:16,17,18,3,4,1,2,13,14,5,6,15,7,12,9,8,10,11,22,19,20,21/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;s7;s13;s8;s15;;;s9s14s15;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;-.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;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;-.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	CHEMBL5198875_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198875_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198875_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198875_s0.sdf