CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104165 (4306)

Formula C₂₇H₂₆N₂O₃

MW 426.51

InChIKey CZJRZIRZQQMHKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.7947

PSA 51.54

MR 128.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.82282

PM7_Total_Energy_ev -4925.12362

PM7_Electronic_Energy_ev -47078.22684

PM7_Dipole_Debye 5.76386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 399.73

PM7_COSMO_Volue_cubic_ang 530.39

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.5405352418860994

OPENEYE_Name ~{N}-[(2-methoxyphenyl)methyl]-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide

SMILES c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(C)Cc3ccccc3OC)c4ccccc4C

Canonical_SMILES COc1ccccc1CN(C(=O)c1c(c2ccccc2C)c2ccccc2c(=O)n1C)C

InChI 1/C27H26N2O3/c1-18-11-5-7-13-20(18)24-21-14-8-9-15-22(21)26(30)29(3)25(24)27(31)28(2)17-19-12-6-10-16-23(19)32-4/h5-16H,17H2,1-4H3

InChI_3D 1S/C27H26N2O3/c1-18-11-5-7-13-20(18)24-21-14-8-9-15-22(21)26(30)29(3)25(24)27(31)28(2)17-19-12-6-10-16-23(19)32-4/h5-16H,17H2,1-4H3

AuxInfo 1/0/N:23,25,24,26,4,5,3,1,2,6,10,11,9,7,8,12,27,16,17,15,13,14,18,19,21,20,22,29,28,30,31,32/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s15;d11;d12s17;s13s15;s14;d19;s21;s16;;;;s17;s20s21s24;s22s25s27;d20;d22;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;9.0883,-3.2941,0;9.9601,-2.804,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;8.2251,-2.7892,0;9.9687,-1.7989,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;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;.8547,-2.2481,0;4.3535,1.4968,0;5.8655,.6043,0;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;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;9.0841,-3.7941,0;10.3906,-3.0584,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;7.7904,-3.0361,0;10.4045,-1.5539,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;7.9987,-.2072,0;8.5061,.6545,0;7.8216,.4773,0;6.4707,-1.3321,0;6.9756,-.4689,0;

Duplicates CHEMBL104165

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104165.sdf

Formula	C₂₇H₂₆N₂O₃
MW	426.51
InChIKey	CZJRZIRZQQMHKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.7947
PSA	51.54
MR	128.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.82282
PM7_Total_Energy_ev	-4925.12362
PM7_Electronic_Energy_ev	-47078.22684
PM7_Dipole_Debye	5.76386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	399.73
PM7_COSMO_Volue_cubic_ang	530.39
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.5405352418860994
OPENEYE_Name	~{N}-[(2-methoxyphenyl)methyl]-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(C)Cc3ccccc3OC)c4ccccc4C
Canonical_SMILES	COc1ccccc1CN(C(=O)c1c(c2ccccc2C)c2ccccc2c(=O)n1C)C
InChI	1/C27H26N2O3/c1-18-11-5-7-13-20(18)24-21-14-8-9-15-22(21)26(30)29(3)25(24)27(31)28(2)17-19-12-6-10-16-23(19)32-4/h5-16H,17H2,1-4H3
InChI_3D	1S/C27H26N2O3/c1-18-11-5-7-13-20(18)24-21-14-8-9-15-22(21)26(30)29(3)25(24)27(31)28(2)17-19-12-6-10-16-23(19)32-4/h5-16H,17H2,1-4H3
AuxInfo	1/0/N:23,25,24,26,4,5,3,1,2,6,10,11,9,7,8,12,27,16,17,15,13,14,18,19,21,20,22,29,28,30,31,32/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s15;d11;d12s17;s13s15;s14;d19;s21;s16;;;;s17;s20s21s24;s22s25s27;d20;d22;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;9.0883,-3.2941,0;9.9601,-2.804,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;8.2251,-2.7892,0;9.9687,-1.7989,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;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;.8547,-2.2481,0;4.3535,1.4968,0;5.8655,.6043,0;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;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;9.0841,-3.7941,0;10.3906,-3.0584,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;7.7904,-3.0361,0;10.4045,-1.5539,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;7.9987,-.2072,0;8.5061,.6545,0;7.8216,.4773,0;6.4707,-1.3321,0;6.9756,-.4689,0;
Duplicates	CHEMBL104165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104165.sdf