CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00355_p0 (340)

Formula C₁₃H₁₇N₅O₈S₂

MW 435.43

InChIKey WZPBZJONDBGPKJ-ZJPHTMLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.79

logP -0.4717

PSA 239.82

MR 100.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.58962

PM7_Total_Energy_ev -5469.87292

PM7_Electronic_Energy_ev -44532.89602

PM7_Dipole_Debye 8.92082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -2.028

PM7_COSMO_Area_square_ang 362.7

PM7_COSMO_Volue_cubic_ang 445.3

PM7_Electron_Affinity_ev 2.028

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -5.7145

PM7_Electronigativity_ev 5.7145

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 4.429066899498169

OPENEYE_Name (2~{S},3~{S})-3-[[(2~{Z})-2-(2-azaniumylthiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-2-methyl-4-oxo-azetidine-1-sulfonate

SMILES c1c(nc(s1)[NH3+])C(=NOC(C(=O)O)(C)C)C(=O)NC2C(=O)N(C2C)S(=O)(=O)[O-]

Canonical_SMILES C[C@H]1[C@H](NC(=O)/C(=NOC(C(=O)O)(C)C)/c2csc(n2)[NH3+])C(=O)N1S(=O)(=O)O

InChI 1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/f/h16,21H,14H3

InChI_3D 1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p+1/b17-8-/t5-,7-/m0/s1

AuxInfo 1/1/N:10,11,12,1,9,2,8,5,6,4,7,3,13,18,14,17,15,16,21,20,22,25,19,23,24,26,27,28/E:(2,3)(21,22)(23,24,25)/F:10,11,12,1,9,2,8,5,6,4,7,3,13,18,14,17,15,16,21,20,25,22,19,23,24,26,27,28/E:(2,3)(23,24,25)/CRV:28.6/rA:45cCCCCCCCCCCCCCNNNNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s4;s8;s9;;;s7s11s12;s2d3;w5;s4s9;s6s8;s3;;d4;d6;d7;;;s7;s13s15;s1s3;s16s19d23d24;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s18;s18;s25;/rC:-.3065,.9519,0;;1.3131,.9519,0;.343,-5.0442,0;-.5889,-.8082,0;-.1833,-1.7223,0;-4.1609,-1.2989,0;-.0625,-4.1302,0;-.9765,-4.5357,0;-1.8906,-4.9412,0;-3.0606,-.4104,0;-3.2723,-2.3992,0;-3.1665,-1.4048,0;1.0014,0,0;-1.5832,-.7024,0;-.571,-5.4497,0;-.7722,-2.5306,0;2.2646,1.2597,0;-1.56,-8.0157,0;1.2761,-5.4038,0;.811,-1.8282,0;-4.5664,-.3848,0;-.2672,-7.4422,0;-2.1335,-6.723,0;-4.7497,-2.1072,0;-2.1721,-1.5106,0;.5007,1.5426,0;-1.2004,-7.0826,0;-.7821,1.1062,0;.3945,-3.9274,0;-1.1793,-4.0787,0;-1.6879,-5.3983,0;-2.0934,-4.4842,0;-2.3477,-5.144,0;-3.5578,-.3575,0;-2.5634,-.4633,0;-3.0077,.0868,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8963,0;-1.2694,-2.4776,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-5.2469,-2.0542,0;

Duplicates DB00355_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00355_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00355_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00355_p0.sdf

Formula	C₁₃H₁₇N₅O₈S₂
MW	435.43
InChIKey	WZPBZJONDBGPKJ-ZJPHTMLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.79
logP	-0.4717
PSA	239.82
MR	100.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.58962
PM7_Total_Energy_ev	-5469.87292
PM7_Electronic_Energy_ev	-44532.89602
PM7_Dipole_Debye	8.92082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-2.028
PM7_COSMO_Area_square_ang	362.7
PM7_COSMO_Volue_cubic_ang	445.3
PM7_Electron_Affinity_ev	2.028
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-5.7145
PM7_Electronigativity_ev	5.7145
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	4.429066899498169
OPENEYE_Name	(2~{S},3~{S})-3-[[(2~{Z})-2-(2-azaniumylthiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-2-methyl-4-oxo-azetidine-1-sulfonate
SMILES	c1c(nc(s1)[NH3+])C(=NOC(C(=O)O)(C)C)C(=O)NC2C(=O)N(C2C)S(=O)(=O)[O-]
Canonical_SMILES	C[C@H]1[C@H](NC(=O)/C(=NOC(C(=O)O)(C)C)/c2csc(n2)[NH3+])C(=O)N1S(=O)(=O)O
InChI	1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/f/h16,21H,14H3
InChI_3D	1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p+1/b17-8-/t5-,7-/m0/s1
AuxInfo	1/1/N:10,11,12,1,9,2,8,5,6,4,7,3,13,18,14,17,15,16,21,20,22,25,19,23,24,26,27,28/E:(2,3)(21,22)(23,24,25)/F:10,11,12,1,9,2,8,5,6,4,7,3,13,18,14,17,15,16,21,20,25,22,19,23,24,26,27,28/E:(2,3)(23,24,25)/CRV:28.6/rA:45cCCCCCCCCCCCCCNNNNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s4;s8;s9;;;s7s11s12;s2d3;w5;s4s9;s6s8;s3;;d4;d6;d7;;;s7;s13s15;s1s3;s16s19d23d24;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s18;s18;s25;/rC:-.3065,.9519,0;;1.3131,.9519,0;.343,-5.0442,0;-.5889,-.8082,0;-.1833,-1.7223,0;-4.1609,-1.2989,0;-.0625,-4.1302,0;-.9765,-4.5357,0;-1.8906,-4.9412,0;-3.0606,-.4104,0;-3.2723,-2.3992,0;-3.1665,-1.4048,0;1.0014,0,0;-1.5832,-.7024,0;-.571,-5.4497,0;-.7722,-2.5306,0;2.2646,1.2597,0;-1.56,-8.0157,0;1.2761,-5.4038,0;.811,-1.8282,0;-4.5664,-.3848,0;-.2672,-7.4422,0;-2.1335,-6.723,0;-4.7497,-2.1072,0;-2.1721,-1.5106,0;.5007,1.5426,0;-1.2004,-7.0826,0;-.7821,1.1062,0;.3945,-3.9274,0;-1.1793,-4.0787,0;-1.6879,-5.3983,0;-2.0934,-4.4842,0;-2.3477,-5.144,0;-3.5578,-.3575,0;-2.5634,-.4633,0;-3.0077,.0868,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8963,0;-1.2694,-2.4776,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-5.2469,-2.0542,0;
Duplicates	DB00355_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00355_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00355_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00355_p0.sdf