CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04133_p7_t0 (4433)

Formula C₁₄H₁₆N₂O₄S₂

MW 340.41

InChIKey SFVACKBZMIZHCK-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 1.9293

PSA 153.62

MR 90.2039

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.93168

PM7_Total_Energy_ev -3840.7775

PM7_Electronic_Energy_ev -28869.42382

PM7_Dipole_Debye 9.5903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 301.57

PM7_COSMO_Volue_cubic_ang 379.16

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 3.9000825191444415

OPENEYE_Name (2~{R})-5-methyl-2-[(1~{R})-2-oxo-1-[[2-(2-thienyl)acetyl]amino]ethyl]-3,6-dihydro-2~{H}-1,3-thiazin-3-ium-4-carboxylate

SMILES c1cc(sc1)CC(=O)NC(C=O)C2[NH2+]C(=C(CS2)C)C(=O)[O-]

Canonical_SMILES O=C[C@H]([C@H]1SCC(=C([NH2+]1)C(=O)O)C)NC(=O)Cc1cccs1

InChI 1/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/f/h15-16H

InChI_3D 1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/p+1/t10-,13-/m1/s1

AuxInfo 1/1/N:12,1,2,3,13,7,10,6,4,14,9,5,11,8,16,15,17,19,18,20,21,22/E:(19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+NOOOO-SSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;s6;;s6;s4s9;s7s11;s5s11;s9s14;d7;d8;d9;s8;s3s4;s10s11;s1;s2;s3;s7;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s15;/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;-.8653,-.5013,0;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;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;2.8608,5.1197,0;1.9225,5.4654,0;1.8708,2.8202,0;2.2275,.0863,0;3.1785,3.6705,0;1.9051,-.4702,0;

Duplicates DB04133_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04133_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04133_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04133_p7_t0.sdf

Formula	C₁₄H₁₆N₂O₄S₂
MW	340.41
InChIKey	SFVACKBZMIZHCK-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	1.9293
PSA	153.62
MR	90.2039
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.93168
PM7_Total_Energy_ev	-3840.7775
PM7_Electronic_Energy_ev	-28869.42382
PM7_Dipole_Debye	9.5903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	301.57
PM7_COSMO_Volue_cubic_ang	379.16
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	3.9000825191444415
OPENEYE_Name	(2~{R})-5-methyl-2-[(1~{R})-2-oxo-1-[[2-(2-thienyl)acetyl]amino]ethyl]-3,6-dihydro-2~{H}-1,3-thiazin-3-ium-4-carboxylate
SMILES	c1cc(sc1)CC(=O)NC(C=O)C2[NH2+]C(=C(CS2)C)C(=O)[O-]
Canonical_SMILES	O=C[C@H]([C@H]1SCC(=C([NH2+]1)C(=O)O)C)NC(=O)Cc1cccs1
InChI	1/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/f/h15-16H
InChI_3D	1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/p+1/t10-,13-/m1/s1
AuxInfo	1/1/N:12,1,2,3,13,7,10,6,4,14,9,5,11,8,16,15,17,19,18,20,21,22/E:(19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+NOOOO-SSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;s6;;s6;s4s9;s7s11;s5s11;s9s14;d7;d8;d9;s8;s3s4;s10s11;s1;s2;s3;s7;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s15;/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;-.8653,-.5013,0;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;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;2.8608,5.1197,0;1.9225,5.4654,0;1.8708,2.8202,0;2.2275,.0863,0;3.1785,3.6705,0;1.9051,-.4702,0;
Duplicates	DB04133_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04133_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04133_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04133_p7_t0.sdf