CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198872 (2541821)

Formula C₁₉H₁₇N₃O₄S

MW 383.42

InChIKey DJEDUALHJMFRRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.799

PSA 109.96

MR 105.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.99343

PM7_Total_Energy_ev -4478.88894

PM7_Electronic_Energy_ev -34140.64443

PM7_Dipole_Debye 2.49457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 376.9

PM7_COSMO_Volue_cubic_ang 427.34

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.484054749841672

OPENEYE_Name 3-[2-(1-benzyl-6-hydroxy-benzimidazol-2-yl)sulfanylacetyl]oxazolidin-2-one

SMILES c1ccc(cc1)Cn2c3cc(ccc3nc2SCC(=O)N4C(=O)OCC4)O

Canonical_SMILES Oc1ccc2c(c1)n(Cc1ccccc1)c(n2)SCC(=O)N1CCOC1=O

InChI 1/C19H17N3O4S/c23-14-6-7-15-16(10-14)22(11-13-4-2-1-3-5-13)18(20-15)27-12-17(24)21-8-9-26-19(21)25/h1-7,10,23H,8-9,11-12H2

InChI_3D 1S/C19H17N3O4S/c23-14-6-7-15-16(10-14)22(11-13-4-2-1-3-5-13)18(20-15)27-12-17(24)21-8-9-26-19(21)25/h1-7,10,23H,8-9,11-12H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,16,17,8,18,19,9,12,10,11,15,13,14,20,22,21,26,24,23,25,27/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;;s16;s9;s15;s10d13;s11s13s18;s14s15s16;d14;d15;s14s17;s12;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;5.1945,-3.0103,0;5.2859,-1.2297,0;3.7899,-2.1994,0;3.5835,-3.1779,0;3.0028,2.2678,0;4.7859,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.786,-2.0958,0;6.1727,-3.218,0;6.2859,-1.2297,0;4.4475,-3.6819,0;-.8675,1.5033,0;4.2858,.5023,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.79,-1.6994,0;3.2926,-2.1475,0;3.1081,-3.0232,0;3.379,-3.6341,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;-1.2998,1.252,0;

Duplicates CHEMBL5198872

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198872.sdf

Formula	C₁₉H₁₇N₃O₄S
MW	383.42
InChIKey	DJEDUALHJMFRRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.799
PSA	109.96
MR	105.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.99343
PM7_Total_Energy_ev	-4478.88894
PM7_Electronic_Energy_ev	-34140.64443
PM7_Dipole_Debye	2.49457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	376.9
PM7_COSMO_Volue_cubic_ang	427.34
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.484054749841672
OPENEYE_Name	3-[2-(1-benzyl-6-hydroxy-benzimidazol-2-yl)sulfanylacetyl]oxazolidin-2-one
SMILES	c1ccc(cc1)Cn2c3cc(ccc3nc2SCC(=O)N4C(=O)OCC4)O
Canonical_SMILES	Oc1ccc2c(c1)n(Cc1ccccc1)c(n2)SCC(=O)N1CCOC1=O
InChI	1/C19H17N3O4S/c23-14-6-7-15-16(10-14)22(11-13-4-2-1-3-5-13)18(20-15)27-12-17(24)21-8-9-26-19(21)25/h1-7,10,23H,8-9,11-12H2
InChI_3D	1S/C19H17N3O4S/c23-14-6-7-15-16(10-14)22(11-13-4-2-1-3-5-13)18(20-15)27-12-17(24)21-8-9-26-19(21)25/h1-7,10,23H,8-9,11-12H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,16,17,8,18,19,9,12,10,11,15,13,14,20,22,21,26,24,23,25,27/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;;s16;s9;s15;s10d13;s11s13s18;s14s15s16;d14;d15;s14s17;s12;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;5.1945,-3.0103,0;5.2859,-1.2297,0;3.7899,-2.1994,0;3.5835,-3.1779,0;3.0028,2.2678,0;4.7859,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.786,-2.0958,0;6.1727,-3.218,0;6.2859,-1.2297,0;4.4475,-3.6819,0;-.8675,1.5033,0;4.2858,.5023,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.79,-1.6994,0;3.2926,-2.1475,0;3.1081,-3.0232,0;3.379,-3.6341,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;-1.2998,1.252,0;
Duplicates	CHEMBL5198872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198872.sdf