CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03437_p0 (3719)

Formula C₁₄H₁₉N₅O₅S₂

MW 401.45

InChIKey YVNKGXXVZIQNIV-RMFXRRMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 0.9547

PSA 209.54

MR 101.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.51142

PM7_Total_Energy_ev -4735.1793

PM7_Electronic_Energy_ev -38047.308

PM7_Dipole_Debye 6.21522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 363.66

PM7_COSMO_Volue_cubic_ang 443.37

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.9207719141323794

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-1-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC(C=O)C2NC(C(S2)(C)C)C(=O)O

Canonical_SMILES O=C[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)/C(=NOC)/c1csc(n1)N

InChI 1/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/f/h16,22H,15H2

InChI_3D 1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1

AuxInfo 1/1/N:11,12,13,4,1,14,2,5,8,6,9,7,3,10,18,19,15,17,16,20,21,22,23,24,25,26/E:(1,2)(22,23)/F:11,12,13,4,1,14,2,5,8,6,9,7,3,10,18,19,15,17,16,20,21,23,22,24,25,26/E:(1,2)/rA:45cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s7;;s8;s10;s10;;s4s9;s2d3;w5;s8s9;s3;s6s14;d4;d6;d7;s7;s13s16;s1s3;s9s10;s1;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;s18;s18;s19;s23;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.2723,-2.3992,0;-.5889,-.8082,0;-1.5832,-.7024,0;-6.4309,-.985,0;-5.5643,-.4861,0;-4.1609,-1.2989,0;-4.8191,.1809,0;-6.1185,1.3531,0;-4.2322,.9905,0;-.3667,-3.4446,0;-3.1665,-1.4048,0;1.0014,0,0;-.1833,-1.7223,0;-5.1573,-1.401,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-4.1864,-2.8047,0;-1.9888,.2117,0;-7.2963,-.484,0;-6.4321,-1.985,0;-.7722,-2.5306,0;.5007,1.5426,0;-3.9514,-.3166,0;-.7821,1.1062,0;-2.8682,-2.6936,0;-5.8573,-.081,0;-4.1618,-1.7989,0;-6.4535,.9818,0;-5.7836,1.7243,0;-6.4898,1.688,0;-4.6371,1.284,0;-3.8274,.6971,0;-3.9388,1.3953,0;-.8237,-3.6474,0;.0904,-3.2419,0;-.1639,-3.9017,0;-3.1136,-.9076,0;-5.4079,-1.8337,0;2.3692,1.7486,0;2.6357,.9246,0;-1.9693,-1.9677,0;-6.8654,-2.2345,0;

Duplicates DB03437_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03437_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03437_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03437_p0.sdf

Formula	C₁₄H₁₉N₅O₅S₂
MW	401.45
InChIKey	YVNKGXXVZIQNIV-RMFXRRMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	0.9547
PSA	209.54
MR	101.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.51142
PM7_Total_Energy_ev	-4735.1793
PM7_Electronic_Energy_ev	-38047.308
PM7_Dipole_Debye	6.21522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	363.66
PM7_COSMO_Volue_cubic_ang	443.37
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.9207719141323794
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-1-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC(C=O)C2NC(C(S2)(C)C)C(=O)O
Canonical_SMILES	O=C[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)/C(=NOC)/c1csc(n1)N
InChI	1/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/f/h16,22H,15H2
InChI_3D	1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1
AuxInfo	1/1/N:11,12,13,4,1,14,2,5,8,6,9,7,3,10,18,19,15,17,16,20,21,22,23,24,25,26/E:(1,2)(22,23)/F:11,12,13,4,1,14,2,5,8,6,9,7,3,10,18,19,15,17,16,20,21,23,22,24,25,26/E:(1,2)/rA:45cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s7;;s8;s10;s10;;s4s9;s2d3;w5;s8s9;s3;s6s14;d4;d6;d7;s7;s13s16;s1s3;s9s10;s1;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;s18;s18;s19;s23;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.2723,-2.3992,0;-.5889,-.8082,0;-1.5832,-.7024,0;-6.4309,-.985,0;-5.5643,-.4861,0;-4.1609,-1.2989,0;-4.8191,.1809,0;-6.1185,1.3531,0;-4.2322,.9905,0;-.3667,-3.4446,0;-3.1665,-1.4048,0;1.0014,0,0;-.1833,-1.7223,0;-5.1573,-1.401,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-4.1864,-2.8047,0;-1.9888,.2117,0;-7.2963,-.484,0;-6.4321,-1.985,0;-.7722,-2.5306,0;.5007,1.5426,0;-3.9514,-.3166,0;-.7821,1.1062,0;-2.8682,-2.6936,0;-5.8573,-.081,0;-4.1618,-1.7989,0;-6.4535,.9818,0;-5.7836,1.7243,0;-6.4898,1.688,0;-4.6371,1.284,0;-3.8274,.6971,0;-3.9388,1.3953,0;-.8237,-3.6474,0;.0904,-3.2419,0;-.1639,-3.9017,0;-3.1136,-.9076,0;-5.4079,-1.8337,0;2.3692,1.7486,0;2.6357,.9246,0;-1.9693,-1.9677,0;-6.8654,-2.2345,0;
Duplicates	DB03437_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03437_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03437_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03437_p0.sdf