CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04742 (5070)

Formula C₁₃H₁₄N₂O₄S₂

MW 326.38

InChIKey QIZKCGBBVPUBJL-VRWLZDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.7894

PSA 149.37

MR 85.2025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.16063

PM7_Total_Energy_ev -3692.22043

PM7_Electronic_Energy_ev -25486.20035

PM7_Dipole_Debye 6.08149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 307.66

PM7_COSMO_Volue_cubic_ang 371.73

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 3.0600551955843533

OPENEYE_Name (2~{R})-2-[(1~{R})-2-oxo-1-[[2-(2-thienyl)acetyl]amino]ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

SMILES c1cc(sc1)CC(=O)NC(C=O)C2N=C(CCS2)C(=O)O

Canonical_SMILES O=C[C@H]([C@H]1SCCC(=N1)C(=O)O)NC(=O)Cc1cccs1

InChI 1/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/f/h14,18H

InChI_3D 1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1

AuxInfo 1/1/N:1,2,9,3,10,12,6,4,5,13,8,11,7,15,14,16,18,17,19,20,21/E:(18,19)/F:1,2,9,3,10,12,6,4,5,13,8,11,7,15,14,16,18,19,17,20,21/rA:35cCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;;s5;s9;;s4s8;s6s11;d5s11;s8s13;d6;d7;d8;s7;s3s4;s10s11;s1;s2;s3;s6;s9;s9;s10;s10;s11;s12;s12;s13;s15;s19;/rC:2.8,7.8516,0;2.1814,7.064,0;3.7379,7.5048,0;2.7374,6.2309,0;.8675,-.4975,0;3.2783,2.3016,0;.8675,-1.4975,0;2.0459,4.3542,0;;0,1.0052,0;1.735,1.0052,0;2.3917,5.2925,0;2.34,2.6473,0;1.735,0,0;2.6857,3.5856,0;3.4481,1.3161,0;.0015,-1.9975,0;1.0605,4.1844,0;1.7335,-1.9975,0;3.7039,6.505,0;.8675,1.5129,0;2.664,8.3328,0;1.6818,7.0833,0;4.153,7.7835,0;3.6626,2.6215,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.8608,5.1197,0;1.9225,5.4654,0;1.8708,2.8202,0;3.1785,3.6705,0;1.7335,-2.4975,0;

Duplicates DB04742

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04742.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04742.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04742.sdf

Formula	C₁₃H₁₄N₂O₄S₂
MW	326.38
InChIKey	QIZKCGBBVPUBJL-VRWLZDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.7894
PSA	149.37
MR	85.2025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.16063
PM7_Total_Energy_ev	-3692.22043
PM7_Electronic_Energy_ev	-25486.20035
PM7_Dipole_Debye	6.08149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	307.66
PM7_COSMO_Volue_cubic_ang	371.73
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	3.0600551955843533
OPENEYE_Name	(2~{R})-2-[(1~{R})-2-oxo-1-[[2-(2-thienyl)acetyl]amino]ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
SMILES	c1cc(sc1)CC(=O)NC(C=O)C2N=C(CCS2)C(=O)O
Canonical_SMILES	O=C[C@H]([C@H]1SCCC(=N1)C(=O)O)NC(=O)Cc1cccs1
InChI	1/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/f/h14,18H
InChI_3D	1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1
AuxInfo	1/1/N:1,2,9,3,10,12,6,4,5,13,8,11,7,15,14,16,18,17,19,20,21/E:(18,19)/F:1,2,9,3,10,12,6,4,5,13,8,11,7,15,14,16,18,19,17,20,21/rA:35cCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;;s5;s9;;s4s8;s6s11;d5s11;s8s13;d6;d7;d8;s7;s3s4;s10s11;s1;s2;s3;s6;s9;s9;s10;s10;s11;s12;s12;s13;s15;s19;/rC:2.8,7.8516,0;2.1814,7.064,0;3.7379,7.5048,0;2.7374,6.2309,0;.8675,-.4975,0;3.2783,2.3016,0;.8675,-1.4975,0;2.0459,4.3542,0;;0,1.0052,0;1.735,1.0052,0;2.3917,5.2925,0;2.34,2.6473,0;1.735,0,0;2.6857,3.5856,0;3.4481,1.3161,0;.0015,-1.9975,0;1.0605,4.1844,0;1.7335,-1.9975,0;3.7039,6.505,0;.8675,1.5129,0;2.664,8.3328,0;1.6818,7.0833,0;4.153,7.7835,0;3.6626,2.6215,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.8608,5.1197,0;1.9225,5.4654,0;1.8708,2.8202,0;3.1785,3.6705,0;1.7335,-2.4975,0;
Duplicates	DB04742
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04742.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04742.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04742.sdf