CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104513 (4694)

Formula C₂₈H₂₈N₂O₂

MW 424.54

InChIKey SBIVMYBYKVLWQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.4029

PSA 42.31

MR 132.189

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.46302

PM7_Total_Energy_ev -4780.51035

PM7_Electronic_Energy_ev -46691.82262

PM7_Dipole_Debye 4.62253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 407.46

PM7_COSMO_Volue_cubic_ang 543.08

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.5839844439000488

OPENEYE_Name ~{N}-[(3,5-dimethylphenyl)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)Cc3cc(cc(c3)C)C)c4ccccc4C

Canonical_SMILES Cc1cc(cc(c1)C)CN(C(=O)c1n(C)c(=O)c2c(c1c1ccccc1C)cccc2)C

InChI 1/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3

InChI_3D 1S/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3

AuxInfo 1/0/N:24,25,23,27,26,4,3,1,2,8,7,5,6,9,10,11,28,16,17,15,18,14,12,13,19,21,20,22,30,29,31,32/E:(1,2)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d5;d6s12;d7;d8s14;d9s10;s9d11;d10s11;s12s14;s13;d19;s21;s15;s16;s17;;;s18;s20s21s26;s22s27s28;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;9.3217,-2.4203,0;7.5866,-2.4105,0;8.4625,-.9129,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;8.4543,-2.918,0;9.3302,-1.4203,0;7.5863,-1.4054,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;8.4502,-3.918,0;10.1998,-.9265,0;4.3535,1.4968,0;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;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;9.7533,-2.6728,0;7.153,-2.6594,0;8.4668,-.4129,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;7.9502,-3.9159,0;8.9502,-3.9201,0;8.4481,-4.418,0;10.4467,-1.3612,0;9.9528,-.4917,0;10.6345,-.6795,0;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;6.4707,-1.3321,0;6.9756,-.4689,0;

Duplicates CHEMBL104513

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104513.sdf

Formula	C₂₈H₂₈N₂O₂
MW	424.54
InChIKey	SBIVMYBYKVLWQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.4029
PSA	42.31
MR	132.189
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.46302
PM7_Total_Energy_ev	-4780.51035
PM7_Electronic_Energy_ev	-46691.82262
PM7_Dipole_Debye	4.62253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	407.46
PM7_COSMO_Volue_cubic_ang	543.08
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.5839844439000488
OPENEYE_Name	~{N}-[(3,5-dimethylphenyl)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)Cc3cc(cc(c3)C)C)c4ccccc4C
Canonical_SMILES	Cc1cc(cc(c1)C)CN(C(=O)c1n(C)c(=O)c2c(c1c1ccccc1C)cccc2)C
InChI	1/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3
InChI_3D	1S/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3
AuxInfo	1/0/N:24,25,23,27,26,4,3,1,2,8,7,5,6,9,10,11,28,16,17,15,18,14,12,13,19,21,20,22,30,29,31,32/E:(1,2)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d5;d6s12;d7;d8s14;d9s10;s9d11;d10s11;s12s14;s13;d19;s21;s15;s16;s17;;;s18;s20s21s26;s22s27s28;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;9.3217,-2.4203,0;7.5866,-2.4105,0;8.4625,-.9129,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;8.4543,-2.918,0;9.3302,-1.4203,0;7.5863,-1.4054,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;8.4502,-3.918,0;10.1998,-.9265,0;4.3535,1.4968,0;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;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;9.7533,-2.6728,0;7.153,-2.6594,0;8.4668,-.4129,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;7.9502,-3.9159,0;8.9502,-3.9201,0;8.4481,-4.418,0;10.4467,-1.3612,0;9.9528,-.4917,0;10.6345,-.6795,0;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;6.4707,-1.3321,0;6.9756,-.4689,0;
Duplicates	CHEMBL104513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104513.sdf