CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13504_t1 (11265)

Formula C₁₄H₁₄N₅O₅S₂

MW 396.42

InChIKey LZPOTIKTWQFEHC-HVKQVNOINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.5669

PSA 201.08

MR 100.355

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.40471

PM7_Total_Energy_ev -4666.92882

PM7_Electronic_Energy_ev -35230.01393

PM7_Dipole_Debye 21.76212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.08

PM7_LUMO_Energy_ev 0.886

PM7_COSMO_Area_square_ang 360.39

PM7_COSMO_Volue_cubic_ang 423.98

PM7_Electron_Affinity_ev -0.886

PM7_Ionization_Energy_ev 5.08

PM7_Energy_Gap_ev 5.966

PM7_Global_Hardness_ev 2.983

PM7_Global_Softness_ev 0.3352329869259135

PM7_Chemical_Potential_ev -2.097

PM7_Electronigativity_ev 2.097

PM7_Back_Donation_Energy_ev -0.74575

PM7_Electrophilicity_ev 0.7370782769024472

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C/1[C@H]2SC[C@H]([C@H](N2C1=O)C(=O)O)C

InChI 1/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4-5,9,12H,3H2,1-2H3,(H2,15,16)(H,22,23)/p-1/fC14H14N5O5S2/h15H2/q-1

InChI_3D 1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4-5,9,12H,3H2,1-2H3,(H2,15,16)(H,22,23)/b17-8-,18-7-/t5-,9+,12-/m1/s1

AuxInfo 1/1/N:13,14,10,1,5,2,7,11,4,9,6,12,8,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNNOOOO-OSSHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;s6;s11;s5;;s2d3;w7;s4s6s12;s3;s9w11;d6;d8;d9;s8;s14s16;s1s3;s10s12;s1;s4;s5;s10;s10;s12;s13;s13;s13;s14;s14;s14;s18;s18;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.985,.1726,0;-6.089,1.9024,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;-1.1742,-2.2052,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.0713,-.3199,0;.8987,.6651,0;1.4775,.2589,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates DB13504_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t1.sdf

Formula	C₁₄H₁₄N₅O₅S₂
MW	396.42
InChIKey	LZPOTIKTWQFEHC-HVKQVNOINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.5669
PSA	201.08
MR	100.355
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.40471
PM7_Total_Energy_ev	-4666.92882
PM7_Electronic_Energy_ev	-35230.01393
PM7_Dipole_Debye	21.76212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.08
PM7_LUMO_Energy_ev	0.886
PM7_COSMO_Area_square_ang	360.39
PM7_COSMO_Volue_cubic_ang	423.98
PM7_Electron_Affinity_ev	-0.886
PM7_Ionization_Energy_ev	5.08
PM7_Energy_Gap_ev	5.966
PM7_Global_Hardness_ev	2.983
PM7_Global_Softness_ev	0.3352329869259135
PM7_Chemical_Potential_ev	-2.097
PM7_Electronigativity_ev	2.097
PM7_Back_Donation_Energy_ev	-0.74575
PM7_Electrophilicity_ev	0.7370782769024472
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C/1[C@H]2SC[C@H]([C@H](N2C1=O)C(=O)O)C
InChI	1/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4-5,9,12H,3H2,1-2H3,(H2,15,16)(H,22,23)/p-1/fC14H14N5O5S2/h15H2/q-1
InChI_3D	1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4-5,9,12H,3H2,1-2H3,(H2,15,16)(H,22,23)/b17-8-,18-7-/t5-,9+,12-/m1/s1
AuxInfo	1/1/N:13,14,10,1,5,2,7,11,4,9,6,12,8,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNNOOOO-OSSHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;s6;s11;s5;;s2d3;w7;s4s6s12;s3;s9w11;d6;d8;d9;s8;s14s16;s1s3;s10s12;s1;s4;s5;s10;s10;s12;s13;s13;s13;s14;s14;s14;s18;s18;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.985,.1726,0;-6.089,1.9024,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;-1.1742,-2.2052,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.0713,-.3199,0;.8987,.6651,0;1.4775,.2589,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	DB13504_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t1.sdf