CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13821_t1 (11623)

Formula C₁₃H₁₁N₈O₄S₃

MW 439.46

InChIKey FTKZLTFOALIRRO-ZZOQMKALNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.73

logP -0.7931

PSA 235.26

MR 103.082

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.84192

PM7_Total_Energy_ev -4943.15081

PM7_Electronic_Energy_ev -39478.86578

PM7_Dipole_Debye 9.36732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.929

PM7_LUMO_Energy_ev 1.078

PM7_COSMO_Area_square_ang 350.49

PM7_COSMO_Volue_cubic_ang 450.72

PM7_Electron_Affinity_ev -1.078

PM7_Ionization_Energy_ev 5.929

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -2.4255

PM7_Electronigativity_ev 2.4255

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 0.8395961538461538

OPENEYE_Name (2~{S},3~{S},6~{R},7~{E})-8-oxo-7-[2-(tetrazol-1-yl)acetyl]imino-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1nnnn1CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nncs4

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)Cn1cnnn1)CSc1nncs1

InChI 1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-6,9,11H,1-3H2,(H,24,25)/p-1/fC13H11N8O4S3/q-1

InChI_3D 1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-6,9,11H,1-3H2,(H,24,25)/b16-8+/t6-,9-,11+/m0/s1

AuxInfo 1/1/N:13,9,12,1,2,5,8,10,4,6,11,7,3,14,15,21,16,17,18,19,20,24,22,23,25,27,28,26/E:(24,25)/F:m/E:m/rA:39cCCCCCCCCCCCCCNNNNNNNNOOOO-SSSHHHHHHHHHHH/rB:;;;s4;;s4;;s5;s6;s10;s5;s8;d1;d2;d3s15;s14;d17;s1s13s18;s4s6s11;s8w10;d6;d7;d8;s7;s2s3;s9s11;s3s12;s1;s2;s4;s5;s9;s9;s11;s12;s12;s13;s13;/rC:-5.6756,3.8567,0;4.7231,-1.1524,0;3.3507,-.292,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.7237,.3021,0;-5.123,2.1612,0;-6.5647,4.3145,0;3.9534,-1.7932,0;3.1048,-1.2613,0;-7.274,3.6074,0;-6.8227,2.7131,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;-5.2299,4.0833,0;5.2079,-1.2747,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;

Duplicates DB13821_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t1.sdf

Formula	C₁₃H₁₁N₈O₄S₃
MW	439.46
InChIKey	FTKZLTFOALIRRO-ZZOQMKALNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.73
logP	-0.7931
PSA	235.26
MR	103.082
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.84192
PM7_Total_Energy_ev	-4943.15081
PM7_Electronic_Energy_ev	-39478.86578
PM7_Dipole_Debye	9.36732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.929
PM7_LUMO_Energy_ev	1.078
PM7_COSMO_Area_square_ang	350.49
PM7_COSMO_Volue_cubic_ang	450.72
PM7_Electron_Affinity_ev	-1.078
PM7_Ionization_Energy_ev	5.929
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-2.4255
PM7_Electronigativity_ev	2.4255
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	0.8395961538461538
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{E})-8-oxo-7-[2-(tetrazol-1-yl)acetyl]imino-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1nnnn1CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nncs4
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)Cn1cnnn1)CSc1nncs1
InChI	1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-6,9,11H,1-3H2,(H,24,25)/p-1/fC13H11N8O4S3/q-1
InChI_3D	1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-6,9,11H,1-3H2,(H,24,25)/b16-8+/t6-,9-,11+/m0/s1
AuxInfo	1/1/N:13,9,12,1,2,5,8,10,4,6,11,7,3,14,15,21,16,17,18,19,20,24,22,23,25,27,28,26/E:(24,25)/F:m/E:m/rA:39cCCCCCCCCCCCCCNNNNNNNNOOOO-SSSHHHHHHHHHHH/rB:;;;s4;;s4;;s5;s6;s10;s5;s8;d1;d2;d3s15;s14;d17;s1s13s18;s4s6s11;s8w10;d6;d7;d8;s7;s2s3;s9s11;s3s12;s1;s2;s4;s5;s9;s9;s11;s12;s12;s13;s13;/rC:-5.6756,3.8567,0;4.7231,-1.1524,0;3.3507,-.292,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.7237,.3021,0;-5.123,2.1612,0;-6.5647,4.3145,0;3.9534,-1.7932,0;3.1048,-1.2613,0;-7.274,3.6074,0;-6.8227,2.7131,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;-5.2299,4.0833,0;5.2079,-1.2747,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;
Duplicates	DB13821_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t1.sdf