CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104345_p0 (4507)

Formula C₂₅H₂₄N₂O₂

MW 384.48

InChIKey UXKKAOOCOPLVSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

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 0

XLogP3 0

XLogP 4.61

logP 4.8948

PSA 43.26

MR 118.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.93787

PM7_Total_Energy_ev -4356.53676

PM7_Electronic_Energy_ev -37839.39094

PM7_Dipole_Debye 4.54452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 400.37

PM7_COSMO_Volue_cubic_ang 481.66

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.3199196504688833

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

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2CNCc4ccccc4OC)C

Canonical_SMILES COc1ccccc1CNCc1c(c2ccccc2)c2ccccc2c(=O)n1C

InChI 1/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3

InChI_3D 1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,6,4,5,7,8,9,12,10,11,13,24,25,14,17,15,16,21,18,19,20,27,26,28,29/E:(4,5)(10,11)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;s16;d19;;;s17;s21;s20s21s22;s24s25;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;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;8.4677,1.845,0;9.3338,1.3452,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;7.5988,1.3498,0;9.3312,.34,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;7.5962,.3446,0;8.4623,-.1654,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;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;-.4326,-.2506,0;-.4338,1.2576,0;8.469,2.345,0;9.7671,1.5947,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.1669,1.6016,0;9.7642,.0901,0;4.6012,1.0624,0;4.1058,1.9311,0;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,-.0805,0;5.2041,-1.517,0;

Duplicates CHEMBL104345_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p0.sdf

Formula	C₂₅H₂₄N₂O₂
MW	384.48
InChIKey	UXKKAOOCOPLVSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
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	0
XLogP3	0
XLogP	4.61
logP	4.8948
PSA	43.26
MR	118.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.93787
PM7_Total_Energy_ev	-4356.53676
PM7_Electronic_Energy_ev	-37839.39094
PM7_Dipole_Debye	4.54452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	400.37
PM7_COSMO_Volue_cubic_ang	481.66
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.3199196504688833
OPENEYE_Name	3-[[(2-methoxyphenyl)methylamino]methyl]-2-methyl-4-phenyl-isoquinolin-1-one
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2CNCc4ccccc4OC)C
Canonical_SMILES	COc1ccccc1CNCc1c(c2ccccc2)c2ccccc2c(=O)n1C
InChI	1/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3
InChI_3D	1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,6,4,5,7,8,9,12,10,11,13,24,25,14,17,15,16,21,18,19,20,27,26,28,29/E:(4,5)(10,11)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;s16;d19;;;s17;s21;s20s21s22;s24s25;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;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;8.4677,1.845,0;9.3338,1.3452,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;7.5988,1.3498,0;9.3312,.34,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;7.5962,.3446,0;8.4623,-.1654,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;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;-.4326,-.2506,0;-.4338,1.2576,0;8.469,2.345,0;9.7671,1.5947,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.1669,1.6016,0;9.7642,.0901,0;4.6012,1.0624,0;4.1058,1.9311,0;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,-.0805,0;5.2041,-1.517,0;
Duplicates	CHEMBL104345_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p0.sdf