CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189605 (2531696)

Formula C₂₀H₂₀N₄O₂S

MW 380.46

InChIKey YWLYKBMYOSKQQQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.3036

PSA 92.53

MR 113.6

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.61058

PM7_Total_Energy_ev -4238.28742

PM7_Electronic_Energy_ev -35677.91964

PM7_Dipole_Debye 6.45926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 357.99

PM7_COSMO_Volue_cubic_ang 450.34

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.5274690488173124

OPENEYE_Name 1-[2-(1-benzyl-5-methyl-benzimidazol-2-yl)sulfanylacetyl]imidazolidin-2-one

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2SCC(=O)N4C(=O)NCC4)C

Canonical_SMILES Cc1ccc2c(c1)nc(n2Cc1ccccc1)SCC(=O)N1CCNC1=O

InChI 1/C20H20N4O2S/c1-14-7-8-17-16(11-14)22-20(24(17)12-15-5-3-2-4-6-15)27-13-18(25)23-10-9-21-19(23)26/h2-8,11H,9-10,12-13H2,1H3,(H,21,26)/f/h21H

InChI_3D 1S/C20H20N4O2S/c1-14-7-8-17-16(11-14)22-20(24(17)12-15-5-3-2-4-6-15)27-13-18(25)23-10-9-21-19(23)26/h2-8,11H,9-10,12-13H2,1H3,(H,21,26)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,16,17,8,19,20,10,9,11,12,15,14,13,23,21,24,22,26,25,27/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s16;s10;s9;s15;s11d13;s12s13s19;s14s16;s14s15s17;d14;d15;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;3.7872,-3.2085,0;5.2859,-2.2355,0;4.4508,-4.6884,0;5.1911,-4.0161,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;3.5828,-4.1891,0;4.786,-3.1016,0;3.1159,-2.4673,0;6.2859,-2.2355,0;4.2858,-.5035,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.1579,-5.0936,0;4.8235,-5.0217,0;5.4859,-4.42,0;5.6241,-3.766,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;5.2188,-1.1195,0;4.3529,-1.6196,0;3.1265,-4.3937,0;

Duplicates CHEMBL5189605

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189605.sdf

Formula	C₂₀H₂₀N₄O₂S
MW	380.46
InChIKey	YWLYKBMYOSKQQQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.3036
PSA	92.53
MR	113.6
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.61058
PM7_Total_Energy_ev	-4238.28742
PM7_Electronic_Energy_ev	-35677.91964
PM7_Dipole_Debye	6.45926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	357.99
PM7_COSMO_Volue_cubic_ang	450.34
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.5274690488173124
OPENEYE_Name	1-[2-(1-benzyl-5-methyl-benzimidazol-2-yl)sulfanylacetyl]imidazolidin-2-one
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2SCC(=O)N4C(=O)NCC4)C
Canonical_SMILES	Cc1ccc2c(c1)nc(n2Cc1ccccc1)SCC(=O)N1CCNC1=O
InChI	1/C20H20N4O2S/c1-14-7-8-17-16(11-14)22-20(24(17)12-15-5-3-2-4-6-15)27-13-18(25)23-10-9-21-19(23)26/h2-8,11H,9-10,12-13H2,1H3,(H,21,26)/f/h21H
InChI_3D	1S/C20H20N4O2S/c1-14-7-8-17-16(11-14)22-20(24(17)12-15-5-3-2-4-6-15)27-13-18(25)23-10-9-21-19(23)26/h2-8,11H,9-10,12-13H2,1H3,(H,21,26)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,16,17,8,19,20,10,9,11,12,15,14,13,23,21,24,22,26,25,27/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s16;s10;s9;s15;s11d13;s12s13s19;s14s16;s14s15s17;d14;d15;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;3.7872,-3.2085,0;5.2859,-2.2355,0;4.4508,-4.6884,0;5.1911,-4.0161,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;3.5828,-4.1891,0;4.786,-3.1016,0;3.1159,-2.4673,0;6.2859,-2.2355,0;4.2858,-.5035,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.1579,-5.0936,0;4.8235,-5.0217,0;5.4859,-4.42,0;5.6241,-3.766,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;5.2188,-1.1195,0;4.3529,-1.6196,0;3.1265,-4.3937,0;
Duplicates	CHEMBL5189605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189605.sdf