CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15338 (12395)

Formula C₁₆H₂₂N₄O₄S

MW 366.43

InChIKey WTXWDXWZGJGIHV-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.3358

PSA 128.87

MR 98.9394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.7127

PM7_Total_Energy_ev -4365.57702

PM7_Electronic_Energy_ev -35292.3746

PM7_Dipole_Debye 8.44162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 357.16

PM7_COSMO_Volue_cubic_ang 434.92

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.373623011015912

OPENEYE_Name (4~{S},5~{S})-5-methyl-~{N}-[(1~{S})-2-[(2~{R})-2-methylpyrrolidin-1-yl]-2-oxo-1-(thiazol-4-ylmethyl)ethyl]-2-oxo-oxazolidine-4-carboxamide

SMILES c1c(ncs1)CC(C(=O)N2CCCC2C)NC(=O)C3C(OC(=O)N3)C

Canonical_SMILES O=C1O[C@H]([C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C)Cc1cscn1)C

InChI 1/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/f/h18-19H

InChI_3D 1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1

AuxInfo 1/1/N:13,14,7,8,9,15,1,2,11,12,3,16,10,5,6,4,17,20,18,19,22,23,21,24,25/F:m/rA:47cCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s7;s7;s5;s8;s10;s11;s12;s3;s6s15;d2s3;s4s10;s6s9s11;s5s16;d4;d5;d6;s4s12;s1s2;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s20;/rC:-.3065,.9519,0;1.3131,.9519,0;;-5.1907,-1.5022,0;-2.9,-1.4331,0;-.3695,-2.2053,0;-1.2182,-5.4254,0;-.2225,-5.5329,0;-1.4208,-4.4462,0;-3.7083,-.8443,0;.1897,-4.6201,0;-4.3778,-.1014,0;1.2238,-3.2084,0;-5.2473,1.4173,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;-4.2109,-1.7104,0;-.5547,-3.9455,0;-1.986,-1.0276,0;-5.9344,-2.1707,0;-3.0059,-2.4275,0;.5446,-1.7998,0;-5.2938,-.5031,0;.5007,1.5426,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.2201,-5.9254,0;-1.7157,-5.4754,0;.2523,-5.6896,0;-.3283,-6.0216,0;-1.8968,-4.5991,0;-1.6235,-3.9891,0;-3.3735,-.4729,0;.6215,-4.8721,0;-3.9728,.1918,0;.8205,-2.9129,0;1.6272,-3.5039,0;1.5193,-2.805,0;-4.8134,1.6657,0;-5.6812,1.1688,0;-5.4957,1.8512,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.4721,-2.0206,0;-4.008,-2.1674,0;-1.933,-.5304,0;

Duplicates DB15338

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15338.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15338.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15338.sdf

Formula	C₁₆H₂₂N₄O₄S
MW	366.43
InChIKey	WTXWDXWZGJGIHV-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.3358
PSA	128.87
MR	98.9394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.7127
PM7_Total_Energy_ev	-4365.57702
PM7_Electronic_Energy_ev	-35292.3746
PM7_Dipole_Debye	8.44162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	357.16
PM7_COSMO_Volue_cubic_ang	434.92
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.373623011015912
OPENEYE_Name	(4~{S},5~{S})-5-methyl-~{N}-[(1~{S})-2-[(2~{R})-2-methylpyrrolidin-1-yl]-2-oxo-1-(thiazol-4-ylmethyl)ethyl]-2-oxo-oxazolidine-4-carboxamide
SMILES	c1c(ncs1)CC(C(=O)N2CCCC2C)NC(=O)C3C(OC(=O)N3)C
Canonical_SMILES	O=C1O[C@H]([C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C)Cc1cscn1)C
InChI	1/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/f/h18-19H
InChI_3D	1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1
AuxInfo	1/1/N:13,14,7,8,9,15,1,2,11,12,3,16,10,5,6,4,17,20,18,19,22,23,21,24,25/F:m/rA:47cCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s7;s7;s5;s8;s10;s11;s12;s3;s6s15;d2s3;s4s10;s6s9s11;s5s16;d4;d5;d6;s4s12;s1s2;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s20;/rC:-.3065,.9519,0;1.3131,.9519,0;;-5.1907,-1.5022,0;-2.9,-1.4331,0;-.3695,-2.2053,0;-1.2182,-5.4254,0;-.2225,-5.5329,0;-1.4208,-4.4462,0;-3.7083,-.8443,0;.1897,-4.6201,0;-4.3778,-.1014,0;1.2238,-3.2084,0;-5.2473,1.4173,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;-4.2109,-1.7104,0;-.5547,-3.9455,0;-1.986,-1.0276,0;-5.9344,-2.1707,0;-3.0059,-2.4275,0;.5446,-1.7998,0;-5.2938,-.5031,0;.5007,1.5426,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.2201,-5.9254,0;-1.7157,-5.4754,0;.2523,-5.6896,0;-.3283,-6.0216,0;-1.8968,-4.5991,0;-1.6235,-3.9891,0;-3.3735,-.4729,0;.6215,-4.8721,0;-3.9728,.1918,0;.8205,-2.9129,0;1.6272,-3.5039,0;1.5193,-2.805,0;-4.8134,1.6657,0;-5.6812,1.1688,0;-5.4957,1.8512,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.4721,-2.0206,0;-4.008,-2.1674,0;-1.933,-.5304,0;
Duplicates	DB15338
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15338.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15338.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15338.sdf