CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195763 (2538493)

Formula C₂₀H₁₉N₃O₄S

MW 397.45

InChIKey YETYUHGQXRBOPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.102

PSA 98.96

MR 109.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.60843

PM7_Total_Energy_ev -4628.38028

PM7_Electronic_Energy_ev -36323.91427

PM7_Dipole_Debye 4.23076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 396.15

PM7_COSMO_Volue_cubic_ang 448.24

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.381557139221176

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

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

Canonical_SMILES COc1ccc2c(c1)n(Cc1ccccc1)c(n2)SCC(=O)N1CCOC1=O

InChI 1/C20H19N3O4S/c1-26-15-7-8-16-17(11-15)23(12-14-5-3-2-4-6-14)19(21-16)28-13-18(24)22-9-10-27-20(22)25/h2-8,11H,9-10,12-13H2,1H3

InChI_3D 1S/C20H19N3O4S/c1-26-15-7-8-16-17(11-15)23(12-14-5-3-2-4-6-14)19(21-16)28-13-18(24)22-9-10-27-20(22)25/h2-8,11H,9-10,12-13H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,7,6,16,17,8,19,20,9,12,10,11,15,13,14,21,23,22,25,24,27,26,28/E:(3,4)(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;;s16;;s9;s15;s10d13;s11s13s19;s14s15s16;d14;d15;s14s17;s12s18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/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;-1.732,1.0008,0;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;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;

Duplicates CHEMBL5195763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195763.sdf

Formula	C₂₀H₁₉N₃O₄S
MW	397.45
InChIKey	YETYUHGQXRBOPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.102
PSA	98.96
MR	109.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.60843
PM7_Total_Energy_ev	-4628.38028
PM7_Electronic_Energy_ev	-36323.91427
PM7_Dipole_Debye	4.23076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	396.15
PM7_COSMO_Volue_cubic_ang	448.24
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.381557139221176
OPENEYE_Name	3-[2-(1-benzyl-6-methoxy-benzimidazol-2-yl)sulfanylacetyl]oxazolidin-2-one
SMILES	c1ccc(cc1)Cn2c3cc(ccc3nc2SCC(=O)N4C(=O)OCC4)OC
Canonical_SMILES	COc1ccc2c(c1)n(Cc1ccccc1)c(n2)SCC(=O)N1CCOC1=O
InChI	1/C20H19N3O4S/c1-26-15-7-8-16-17(11-15)23(12-14-5-3-2-4-6-14)19(21-16)28-13-18(24)22-9-10-27-20(22)25/h2-8,11H,9-10,12-13H2,1H3
InChI_3D	1S/C20H19N3O4S/c1-26-15-7-8-16-17(11-15)23(12-14-5-3-2-4-6-14)19(21-16)28-13-18(24)22-9-10-27-20(22)25/h2-8,11H,9-10,12-13H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,7,6,16,17,8,19,20,9,12,10,11,15,13,14,21,23,22,25,24,27,26,28/E:(3,4)(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;;s16;;s9;s15;s10d13;s11s13s19;s14s15s16;d14;d15;s14s17;s12s18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/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;-1.732,1.0008,0;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;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;
Duplicates	CHEMBL5195763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195763.sdf