CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08375 (7971)

Formula C₁₄H₁₅N₅O₅S₂

MW 397.42

InChIKey NRYMPLKBKFIWQC-RMFXRRMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.3219

PSA 209.87

MR 101.312

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.93588

PM7_Total_Energy_ev -4679.68424

PM7_Electronic_Energy_ev -35264.05642

PM7_Dipole_Debye 6.88469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 383.01

PM7_COSMO_Volue_cubic_ang 436.55

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.0626661797169197

OPENEYE_Name (2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-2-oxo-ethyl]-5-methylene-2~{H}-1,3-thiazine-4-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C=O

InChI 1/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/f/h16,22H,15H2

InChI_3D 1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1

AuxInfo 1/1/N:6,13,7,11,1,4,14,2,5,8,10,12,9,3,18,19,15,16,17,20,22,21,23,24,26,25/E:(22,23)/F:6,13,7,11,1,4,14,2,5,8,10,12,9,3,18,19,15,16,17,20,22,23,21,24,26,25/rA:41cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;s4;d4;;s2;s5;s8;s4;;;s7s12;s2d3;d5s12;w8;s3;s10s14;d7;d9;d10;s9;s13s17;s1s3;s11s12;s1;s6;s6;s7;s11;s11;s12;s13;s13;s13;s14;s18;s18;s19;s23;/rC:4.0947,4.7658,0;3.3771,5.4623,0;4.8123,6.2177,0;;.8675,-.4975,0;-.8653,-.5013,0;3.2783,2.3016,0;2.3917,5.2925,0;.8675,-1.4975,0;2.0459,4.3542,0;0,1.0052,0;1.735,1.0052,0;.1266,6.6599,0;2.34,2.6473,0;3.8209,6.36,0;1.735,0,0;1.7519,6.0611,0;5.5098,6.9343,0;2.6857,3.5856,0;3.4481,1.3161,0;.0015,-1.9975,0;1.0605,4.1844,0;1.7335,-1.9975,0;.7664,5.8913,0;4.9819,5.2277,0;.8675,1.5129,0;4.0223,4.271,0;-.8646,-1.0013,0;-1.2987,-.2519,0;3.6626,2.6215,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.2576,6.34,0;-.1932,7.0442,0;.5109,6.9798,0;1.8708,2.8202,0;5.9945,6.8114,0;5.3739,7.4155,0;3.1785,3.6705,0;1.7335,-2.4975,0;

Duplicates DB08375

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08375.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08375.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08375.sdf

Formula	C₁₄H₁₅N₅O₅S₂
MW	397.42
InChIKey	NRYMPLKBKFIWQC-RMFXRRMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.3219
PSA	209.87
MR	101.312
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.93588
PM7_Total_Energy_ev	-4679.68424
PM7_Electronic_Energy_ev	-35264.05642
PM7_Dipole_Debye	6.88469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	383.01
PM7_COSMO_Volue_cubic_ang	436.55
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.0626661797169197
OPENEYE_Name	(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-2-oxo-ethyl]-5-methylene-2~{H}-1,3-thiazine-4-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C=O
InChI	1/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/f/h16,22H,15H2
InChI_3D	1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
AuxInfo	1/1/N:6,13,7,11,1,4,14,2,5,8,10,12,9,3,18,19,15,16,17,20,22,21,23,24,26,25/E:(22,23)/F:6,13,7,11,1,4,14,2,5,8,10,12,9,3,18,19,15,16,17,20,22,23,21,24,26,25/rA:41cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;s4;d4;;s2;s5;s8;s4;;;s7s12;s2d3;d5s12;w8;s3;s10s14;d7;d9;d10;s9;s13s17;s1s3;s11s12;s1;s6;s6;s7;s11;s11;s12;s13;s13;s13;s14;s18;s18;s19;s23;/rC:4.0947,4.7658,0;3.3771,5.4623,0;4.8123,6.2177,0;;.8675,-.4975,0;-.8653,-.5013,0;3.2783,2.3016,0;2.3917,5.2925,0;.8675,-1.4975,0;2.0459,4.3542,0;0,1.0052,0;1.735,1.0052,0;.1266,6.6599,0;2.34,2.6473,0;3.8209,6.36,0;1.735,0,0;1.7519,6.0611,0;5.5098,6.9343,0;2.6857,3.5856,0;3.4481,1.3161,0;.0015,-1.9975,0;1.0605,4.1844,0;1.7335,-1.9975,0;.7664,5.8913,0;4.9819,5.2277,0;.8675,1.5129,0;4.0223,4.271,0;-.8646,-1.0013,0;-1.2987,-.2519,0;3.6626,2.6215,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.2576,6.34,0;-.1932,7.0442,0;.5109,6.9798,0;1.8708,2.8202,0;5.9945,6.8114,0;5.3739,7.4155,0;3.1785,3.6705,0;1.7335,-2.4975,0;
Duplicates	DB08375
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08375.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08375.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08375.sdf