CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193477 (2535976)

Formula C₂₀H₁₉N₃O₃S

MW 381.45

InChIKey ZKKMWTJGFQXXER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.4018

PSA 89.73

MR 107.968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.70885

PM7_Total_Energy_ev -4333.59373

PM7_Electronic_Energy_ev -33915.7387

PM7_Dipole_Debye 2.85491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 386

PM7_COSMO_Volue_cubic_ang 435.45

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 2.4331045727136433

OPENEYE_Name 3-[2-(1-benzyl-5-methyl-benzimidazol-2-yl)sulfanylacetyl]oxazolidin-2-one

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2SCC(=O)N4C(=O)OCC4)C

Canonical_SMILES Cc1ccc2c(c1)nc(n2Cc1ccccc1)SCC(=O)N1CCOC1=O

InChI 1/C20H19N3O3S/c1-14-7-8-17-16(11-14)21-19(23(17)12-15-5-3-2-4-6-15)27-13-18(24)22-9-10-26-20(22)25/h2-8,11H,9-10,12-13H2,1H3

InChI_3D 1S/C20H19N3O3S/c1-14-7-8-17-16(11-14)21-19(23(17)12-15-5-3-2-4-6-15)27-13-18(24)22-9-10-26-20(22)25/h2-8,11H,9-10,12-13H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,16,17,8,19,20,10,9,11,12,15,13,14,21,23,22,25,24,26,27/E:(3,4)(5,6)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s16;s10;s9;s15;s11d13;s12s13s19;s14s15s16;d14;d15;s14s17;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/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;5.1945,-4.0161,0;5.2859,-2.2355,0;3.7899,-3.2052,0;3.5835,-4.1837,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.786,-3.1016,0;6.1727,-4.2238,0;6.2859,-2.2355,0;4.4475,-4.6877,0;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;3.79,-2.7052,0;3.2926,-3.1533,0;3.1081,-4.029,0;3.379,-4.6399,0;-.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;

Duplicates CHEMBL5193477

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193477.sdf

Formula	C₂₀H₁₉N₃O₃S
MW	381.45
InChIKey	ZKKMWTJGFQXXER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.4018
PSA	89.73
MR	107.968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.70885
PM7_Total_Energy_ev	-4333.59373
PM7_Electronic_Energy_ev	-33915.7387
PM7_Dipole_Debye	2.85491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	386
PM7_COSMO_Volue_cubic_ang	435.45
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	2.4331045727136433
OPENEYE_Name	3-[2-(1-benzyl-5-methyl-benzimidazol-2-yl)sulfanylacetyl]oxazolidin-2-one
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2SCC(=O)N4C(=O)OCC4)C
Canonical_SMILES	Cc1ccc2c(c1)nc(n2Cc1ccccc1)SCC(=O)N1CCOC1=O
InChI	1/C20H19N3O3S/c1-14-7-8-17-16(11-14)21-19(23(17)12-15-5-3-2-4-6-15)27-13-18(24)22-9-10-26-20(22)25/h2-8,11H,9-10,12-13H2,1H3
InChI_3D	1S/C20H19N3O3S/c1-14-7-8-17-16(11-14)21-19(23(17)12-15-5-3-2-4-6-15)27-13-18(24)22-9-10-26-20(22)25/h2-8,11H,9-10,12-13H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,16,17,8,19,20,10,9,11,12,15,13,14,21,23,22,25,24,26,27/E:(3,4)(5,6)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s16;s10;s9;s15;s11d13;s12s13s19;s14s15s16;d14;d15;s14s17;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/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;5.1945,-4.0161,0;5.2859,-2.2355,0;3.7899,-3.2052,0;3.5835,-4.1837,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.786,-3.1016,0;6.1727,-4.2238,0;6.2859,-2.2355,0;4.4475,-4.6877,0;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;3.79,-2.7052,0;3.2926,-3.1533,0;3.1081,-4.029,0;3.379,-4.6399,0;-.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;
Duplicates	CHEMBL5193477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193477.sdf