CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104225_p0 (4373)

Formula C₂₇H₂₈N₂O₂

MW 412.53

InChIKey LCUWMEPHTNUQOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.5116

PSA 43.26

MR 128.392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.22764

PM7_Total_Energy_ev -4656.77024

PM7_Electronic_Energy_ev -42465.47004

PM7_Dipole_Debye 3.6607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 435.48

PM7_COSMO_Volue_cubic_ang 524.32

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.2064642069810168

OPENEYE_Name 3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenyl-isoquinolin-1-one

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2CNCc4ccccc4OC)C)C)C

Canonical_SMILES COc1ccccc1CNCc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C

InChI 1/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3

InChI_3D 1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3

AuxInfo 1/0/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,26,27,16,17,12,15,13,14,21,18,19,20,29,28,30,31/E:(6,7)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;s10;s11d16;d9s15;s12s13;s14;d19;s16;s17;;;s15;s21;s20s21s24;s26s27;d20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;8.4677,1.845,0;9.3338,1.3452,0;1.7238,-2.7581,0;3.4588,-2.7678,0;7.5988,1.3498,0;9.3312,.34,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;7.5962,.3446,0;;0,1.0089,0;8.4623,-.1654,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;7.5923,-1.6631,0;6.0757,-.5219,0;4.3437,-.5122,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;8.4596,-1.1654,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;8.469,2.345,0;9.7671,1.5947,0;1.2915,-2.507,0;3.8939,-2.5215,0;7.1669,1.6016,0;9.7642,.0901,0;.8712,-.9993,0;.8707,2.0185,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;7.3434,-1.2294,0;7.8411,-2.0968,0;7.1586,-1.9119,0;5.8282,-.0875,0;6.3233,-.9563,0;4.0913,-.9438,0;4.5961,-.0806,0;5.2041,-1.517,0;

Duplicates CHEMBL104225_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p0.sdf

Formula	C₂₇H₂₈N₂O₂
MW	412.53
InChIKey	LCUWMEPHTNUQOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.5116
PSA	43.26
MR	128.392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.22764
PM7_Total_Energy_ev	-4656.77024
PM7_Electronic_Energy_ev	-42465.47004
PM7_Dipole_Debye	3.6607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	435.48
PM7_COSMO_Volue_cubic_ang	524.32
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.2064642069810168
OPENEYE_Name	3-[[(2-methoxyphenyl)methylamino]methyl]-2,6,7-trimethyl-4-phenyl-isoquinolin-1-one
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2CNCc4ccccc4OC)C)C)C
Canonical_SMILES	COc1ccccc1CNCc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C
InChI	1/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3
InChI_3D	1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3
AuxInfo	1/0/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,26,27,16,17,12,15,13,14,21,18,19,20,29,28,30,31/E:(6,7)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;s10;s11d16;d9s15;s12s13;s14;d19;s16;s17;;;s15;s21;s20s21s24;s26s27;d20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;8.4677,1.845,0;9.3338,1.3452,0;1.7238,-2.7581,0;3.4588,-2.7678,0;7.5988,1.3498,0;9.3312,.34,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;7.5962,.3446,0;;0,1.0089,0;8.4623,-.1654,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;7.5923,-1.6631,0;6.0757,-.5219,0;4.3437,-.5122,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;8.4596,-1.1654,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;8.469,2.345,0;9.7671,1.5947,0;1.2915,-2.507,0;3.8939,-2.5215,0;7.1669,1.6016,0;9.7642,.0901,0;.8712,-.9993,0;.8707,2.0185,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;7.3434,-1.2294,0;7.8411,-2.0968,0;7.1586,-1.9119,0;5.8282,-.0875,0;6.3233,-.9563,0;4.0913,-.9438,0;4.5961,-.0806,0;5.2041,-1.517,0;
Duplicates	CHEMBL104225_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p0.sdf