CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190491_p0 (2532722)

Formula C₂₄H₂₇N₃O₂S

MW 421.56

InChIKey FGRISWDEGDVXOW-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.2361

PSA 89.68

MR 123.106

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.84285

PM7_Total_Energy_ev -4637.66851

PM7_Electronic_Energy_ev -41808.86131

PM7_Dipole_Debye 5.51784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 424.93

PM7_COSMO_Volue_cubic_ang 526.96

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.9710573161673683

OPENEYE_Name ~{N}3-[[2-(diethylaminomethyl)phenyl]methyl]-~{N}1-(2-thienyl)benzene-1,3-dicarboxamide

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)C(=O)Nc3cccs3)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)C(=O)Nc1cccs1)CC

InChI 1/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:19,20,23,24,1,2,3,4,7,8,6,5,9,11,10,21,22,13,12,14,15,16,18,17,26,25,27,29,28,30/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2;s4;;d4;s5d10;d6s10;d7;d8s14;d9;s12;s13;;;s14;s15;s19;s20;s16s17;s18s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:5.64,8.7303,0;6.5901,9.0421,0;5.1216,2.1795,0;;4.1688,1.8759,0;5.3334,3.1621,0;5.4293,7.7527,0;7.3372,8.3696,0;1.0015,0,0;3.6374,3.5277,0;-.3065,.9518,0;3.4256,2.545,0;4.5924,3.8412,0;6.1764,7.0801,0;7.1341,7.3852,0;1.3133,.9518,0;2.4741,2.2373,0;4.8031,4.8187,0;8.2049,4.0907,0;10.5226,6.6653,0;5.9657,6.1026,0;7.8773,6.7161,0;8.4127,5.0689,0;9.5716,6.3562,0;2.2648,1.2595,0;5.755,5.125,0;8.6205,6.0471,0;1.7319,2.9075,0;4.0618,5.49,0;.5008,1.5426,0;5.2684,9.0648,0;6.6933,9.5314,0;5.4917,1.8433,0;-.2944,-.4041,0;4.0634,1.3871,0;5.8098,3.3138,0;4.9536,7.5988,0;7.8123,8.5256,0;1.2949,-.4049,0;3.2658,3.8622,0;-.7821,1.1061,0;7.7158,4.1946,0;8.694,3.9868,0;8.101,3.6017,0;10.6772,6.1898,0;10.368,7.1408,0;10.9981,6.8198,0;5.4769,6.2079,0;6.4545,5.9972,0;7.5428,6.3445,0;8.2119,7.0877,0;8.9018,4.965,0;7.9236,5.1728,0;9.417,6.8317,0;9.7261,5.8807,0;2.6359,.9244,0;6.1256,4.7894,0;

Duplicates CHEMBL5190491_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p0.sdf

Formula	C₂₄H₂₇N₃O₂S
MW	421.56
InChIKey	FGRISWDEGDVXOW-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.2361
PSA	89.68
MR	123.106
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.84285
PM7_Total_Energy_ev	-4637.66851
PM7_Electronic_Energy_ev	-41808.86131
PM7_Dipole_Debye	5.51784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	424.93
PM7_COSMO_Volue_cubic_ang	526.96
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.9710573161673683
OPENEYE_Name	~{N}3-[[2-(diethylaminomethyl)phenyl]methyl]-~{N}1-(2-thienyl)benzene-1,3-dicarboxamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)C(=O)Nc3cccs3)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)C(=O)Nc1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H27N3O2S/c1-3-27(4-2)17-21-10-6-5-9-20(21)16-25-23(28)18-11-7-12-19(15-18)24(29)26-22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:19,20,23,24,1,2,3,4,7,8,6,5,9,11,10,21,22,13,12,14,15,16,18,17,26,25,27,29,28,30/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2;s4;;d4;s5d10;d6s10;d7;d8s14;d9;s12;s13;;;s14;s15;s19;s20;s16s17;s18s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:5.64,8.7303,0;6.5901,9.0421,0;5.1216,2.1795,0;;4.1688,1.8759,0;5.3334,3.1621,0;5.4293,7.7527,0;7.3372,8.3696,0;1.0015,0,0;3.6374,3.5277,0;-.3065,.9518,0;3.4256,2.545,0;4.5924,3.8412,0;6.1764,7.0801,0;7.1341,7.3852,0;1.3133,.9518,0;2.4741,2.2373,0;4.8031,4.8187,0;8.2049,4.0907,0;10.5226,6.6653,0;5.9657,6.1026,0;7.8773,6.7161,0;8.4127,5.0689,0;9.5716,6.3562,0;2.2648,1.2595,0;5.755,5.125,0;8.6205,6.0471,0;1.7319,2.9075,0;4.0618,5.49,0;.5008,1.5426,0;5.2684,9.0648,0;6.6933,9.5314,0;5.4917,1.8433,0;-.2944,-.4041,0;4.0634,1.3871,0;5.8098,3.3138,0;4.9536,7.5988,0;7.8123,8.5256,0;1.2949,-.4049,0;3.2658,3.8622,0;-.7821,1.1061,0;7.7158,4.1946,0;8.694,3.9868,0;8.101,3.6017,0;10.6772,6.1898,0;10.368,7.1408,0;10.9981,6.8198,0;5.4769,6.2079,0;6.4545,5.9972,0;7.5428,6.3445,0;8.2119,7.0877,0;8.9018,4.965,0;7.9236,5.1728,0;9.417,6.8317,0;9.7261,5.8807,0;2.6359,.9244,0;6.1256,4.7894,0;
Duplicates	CHEMBL5190491_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190491_p0.sdf