CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107689 (8222)

Formula C₂₈H₂₈N₂O₃

MW 440.54

InChIKey QSCPQKRZZYXKEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 5.02

logP 5.1848

PSA 51.54

MR 133.556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.65037

PM7_Total_Energy_ev -5075.10076

PM7_Electronic_Energy_ev -50125.10922

PM7_Dipole_Debye 5.8287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 409.41

PM7_COSMO_Volue_cubic_ang 552.97

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.538068700183936

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

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

Canonical_SMILES CCN(C(=O)c1c(c2ccccc2C)c2ccccc2c(=O)n1C)Cc1ccccc1OC

InChI 1/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3

InChI_3D 1S/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3

AuxInfo 1/0/N:24,23,25,26,28,4,5,3,1,2,6,10,11,9,7,8,12,27,16,17,15,13,14,18,19,21,20,22,29,30,31,32,33/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s15;d11;d12s17;s13s15;s14;d19;s21;s16;;;;s17;s24;s20s21s25;s22s27s28;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;s28;s28;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;5.0117,3.8592,0;5.8777,4.3595,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;5.0062,2.8592,0;6.7469,3.8545,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;5.8754,2.3543,0;6.7501,2.8494,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;7.5863,-1.4054,0;4.3535,1.4968,0;8.4822,2.8448,0;5.8655,.6043,0;6.7231,-.9005,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;7.6148,2.3471,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;4.5794,4.1104,0;5.8783,4.8594,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;4.5721,2.611,0;7.1798,4.1047,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;7.8388,-.9738,0;7.3339,-1.837,0;8.0179,-1.6578,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;8.2333,3.2785,0;8.731,2.4111,0;8.9158,3.0936,0;6.3655,.6015,0;5.3655,.6071,0;6.4707,-1.3321,0;6.9756,-.4689,0;

Duplicates CHEMBL107689

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107689.sdf

Formula	C₂₈H₂₈N₂O₃
MW	440.54
InChIKey	QSCPQKRZZYXKEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	5.02
logP	5.1848
PSA	51.54
MR	133.556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.65037
PM7_Total_Energy_ev	-5075.10076
PM7_Electronic_Energy_ev	-50125.10922
PM7_Dipole_Debye	5.8287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	409.41
PM7_COSMO_Volue_cubic_ang	552.97
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.538068700183936
OPENEYE_Name	~{N}-ethyl-~{N}-[(2-methoxyphenyl)methyl]-2-methyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(Cc3ccccc3OC)CC)c4ccccc4C
Canonical_SMILES	CCN(C(=O)c1c(c2ccccc2C)c2ccccc2c(=O)n1C)Cc1ccccc1OC
InChI	1/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3
InChI_3D	1S/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3
AuxInfo	1/0/N:24,23,25,26,28,4,5,3,1,2,6,10,11,9,7,8,12,27,16,17,15,13,14,18,19,21,20,22,29,30,31,32,33/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s15;d11;d12s17;s13s15;s14;d19;s21;s16;;;;s17;s24;s20s21s25;s22s27s28;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;s28;s28;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;5.0117,3.8592,0;5.8777,4.3595,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;5.0062,2.8592,0;6.7469,3.8545,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;5.8754,2.3543,0;6.7501,2.8494,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;7.5863,-1.4054,0;4.3535,1.4968,0;8.4822,2.8448,0;5.8655,.6043,0;6.7231,-.9005,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;7.6148,2.3471,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;4.5794,4.1104,0;5.8783,4.8594,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;4.5721,2.611,0;7.1798,4.1047,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;7.8388,-.9738,0;7.3339,-1.837,0;8.0179,-1.6578,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;8.2333,3.2785,0;8.731,2.4111,0;8.9158,3.0936,0;6.3655,.6015,0;5.3655,.6071,0;6.4707,-1.3321,0;6.9756,-.4689,0;
Duplicates	CHEMBL107689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107689.sdf