CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108010 (8574)

Formula C₂₅H₂₂N₂O₃

MW 398.46

InChIKey NYYCJMICKJQGAQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.535

PSA 60.33

MR 118.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.74473

PM7_Total_Energy_ev -4625.33168

PM7_Electronic_Energy_ev -41340.06835

PM7_Dipole_Debye 6.37826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 380.82

PM7_COSMO_Volue_cubic_ang 493.25

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.6008846886131924

OPENEYE_Name ~{N}-[(2-methoxyphenyl)methyl]-2-methyl-1-oxo-4-phenyl-isoquinoline-3-carboxamide

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2C(=O)NCc4ccccc4OC)C

Canonical_SMILES COc1ccccc1CNC(=O)c1c(c2ccccc2)c2ccccc2c(=O)n1C

InChI 1/C25H22N2O3/c1-27-23(24(28)26-16-18-12-6-9-15-21(18)30-2)22(17-10-4-3-5-11-17)19-13-7-8-14-20(19)25(27)29/h3-15H,16H2,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H22N2O3/c1-27-23(24(28)26-16-18-12-6-9-15-21(18)30-2)22(17-10-4-3-5-11-17)19-13-7-8-14-20(19)25(27)29/h3-15H,16H2,1-2H3,(H,26,28)

AuxInfo 1/1/N:23,24,1,2,3,6,4,5,7,8,9,12,10,11,13,25,14,17,15,16,18,19,21,22,20,27,26,29,28,30/E:(4,5)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;s16;d19;s21;;;s17;s20s21s23;s22s25;d20;d22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;9.0883,-3.2941,0;9.9601,-2.804,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;8.2251,-2.7892,0;9.9687,-1.7989,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.2337,-1.784,0;9.1056,-1.2838,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;4.3535,1.4968,0;8.2524,.2236,0;6.7231,-.9005,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;9.1141,-.2838,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;9.0841,-3.7941,0;10.3906,-3.0584,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.7904,-3.0361,0;10.4045,-1.5539,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;7.9987,-.2072,0;8.5061,.6545,0;7.8216,.4773,0;6.4707,-1.3321,0;6.9756,-.4689,0;5.8627,.1043,0;

Duplicates CHEMBL108010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108010.sdf

Formula	C₂₅H₂₂N₂O₃
MW	398.46
InChIKey	NYYCJMICKJQGAQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.535
PSA	60.33
MR	118.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.74473
PM7_Total_Energy_ev	-4625.33168
PM7_Electronic_Energy_ev	-41340.06835
PM7_Dipole_Debye	6.37826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	380.82
PM7_COSMO_Volue_cubic_ang	493.25
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.6008846886131924
OPENEYE_Name	~{N}-[(2-methoxyphenyl)methyl]-2-methyl-1-oxo-4-phenyl-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2C(=O)NCc4ccccc4OC)C
Canonical_SMILES	COc1ccccc1CNC(=O)c1c(c2ccccc2)c2ccccc2c(=O)n1C
InChI	1/C25H22N2O3/c1-27-23(24(28)26-16-18-12-6-9-15-21(18)30-2)22(17-10-4-3-5-11-17)19-13-7-8-14-20(19)25(27)29/h3-15H,16H2,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H22N2O3/c1-27-23(24(28)26-16-18-12-6-9-15-21(18)30-2)22(17-10-4-3-5-11-17)19-13-7-8-14-20(19)25(27)29/h3-15H,16H2,1-2H3,(H,26,28)
AuxInfo	1/1/N:23,24,1,2,3,6,4,5,7,8,9,12,10,11,13,25,14,17,15,16,18,19,21,22,20,27,26,29,28,30/E:(4,5)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;s16;d19;s21;;;s17;s20s21s23;s22s25;d20;d22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;9.0883,-3.2941,0;9.9601,-2.804,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;8.2251,-2.7892,0;9.9687,-1.7989,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.2337,-1.784,0;9.1056,-1.2838,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;4.3535,1.4968,0;8.2524,.2236,0;6.7231,-.9005,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;9.1141,-.2838,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;9.0841,-3.7941,0;10.3906,-3.0584,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.7904,-3.0361,0;10.4045,-1.5539,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;7.9987,-.2072,0;8.5061,.6545,0;7.8216,.4773,0;6.4707,-1.3321,0;6.9756,-.4689,0;5.8627,.1043,0;
Duplicates	CHEMBL108010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108010.sdf