CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01414_t1 (1587)

Formula C₁₃H₁₂N₃O₆S

MW 338.31

InChIKey UIYUTJKVZBYXRR-IDUNKPTDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -0.64682

PSA 162.43

MR 81.6698

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.53791

PM7_Total_Energy_ev -4265.73261

PM7_Electronic_Energy_ev -29403.74383

PM7_Dipole_Debye 12.09919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.653

PM7_LUMO_Energy_ev 1.402

PM7_COSMO_Area_square_ang 320.9

PM7_COSMO_Volue_cubic_ang 371.35

PM7_Electron_Affinity_ev -1.402

PM7_Ionization_Energy_ev 5.653

PM7_Energy_Gap_ev 7.055

PM7_Global_Hardness_ev 3.5275

PM7_Global_Softness_ev 0.28348688873139616

PM7_Chemical_Potential_ev -2.1255

PM7_Electronigativity_ev 2.1255

PM7_Back_Donation_Energy_ev -0.881875

PM7_Electrophilicity_ev 0.6403614812189936

OPENEYE_Name (2~{S},3~{R},6~{R},7~{E})-3-(acetoxymethyl)-7-(2-cyanoacetyl)imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES C(#N)CC(=O)N=C1C(=O)N2C1SCC(C2C(=O)[O-])COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=NC(=O)CC#N

InChI 1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h7,10,12H,2,4-5H2,1H3,(H,20,21)/p-1/fC13H12N3O6S/q-1

InChI_3D 1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h7,10,12H,2,4-5H2,1H3,(H,20,21)/b15-9+/t7-,10+,12-/m1/s1

AuxInfo 1/1/N:11,12,1,13,8,7,3,6,9,2,4,10,5,14,16,15,20,19,17,18,21,22,23/E:(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNNOOOOO-OSHHHHHHHHHHHH/rB:;s2;;s2;;;s3;s4;s9;s7;s1s6;s3;t1;s2s4s10;s6w9;d4;d5;d6;d7;s5;s7s13;s8s10;s2;s3;s8;s8;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;-5.123,2.1612,0;1.7237,.3021,0;-6.5373,3.5754,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;3.0077,-1.2314,0;-1.1742,-2.2052,0;2.7087,.4747,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;

Duplicates DB01414_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t1.sdf

Formula	C₁₃H₁₂N₃O₆S
MW	338.31
InChIKey	UIYUTJKVZBYXRR-IDUNKPTDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-0.64682
PSA	162.43
MR	81.6698
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.53791
PM7_Total_Energy_ev	-4265.73261
PM7_Electronic_Energy_ev	-29403.74383
PM7_Dipole_Debye	12.09919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.653
PM7_LUMO_Energy_ev	1.402
PM7_COSMO_Area_square_ang	320.9
PM7_COSMO_Volue_cubic_ang	371.35
PM7_Electron_Affinity_ev	-1.402
PM7_Ionization_Energy_ev	5.653
PM7_Energy_Gap_ev	7.055
PM7_Global_Hardness_ev	3.5275
PM7_Global_Softness_ev	0.28348688873139616
PM7_Chemical_Potential_ev	-2.1255
PM7_Electronigativity_ev	2.1255
PM7_Back_Donation_Energy_ev	-0.881875
PM7_Electrophilicity_ev	0.6403614812189936
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{E})-3-(acetoxymethyl)-7-(2-cyanoacetyl)imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	C(#N)CC(=O)N=C1C(=O)N2C1SCC(C2C(=O)[O-])COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=NC(=O)CC#N
InChI	1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h7,10,12H,2,4-5H2,1H3,(H,20,21)/p-1/fC13H12N3O6S/q-1
InChI_3D	1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h7,10,12H,2,4-5H2,1H3,(H,20,21)/b15-9+/t7-,10+,12-/m1/s1
AuxInfo	1/1/N:11,12,1,13,8,7,3,6,9,2,4,10,5,14,16,15,20,19,17,18,21,22,23/E:(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNNOOOOO-OSHHHHHHHHHHHH/rB:;s2;;s2;;;s3;s4;s9;s7;s1s6;s3;t1;s2s4s10;s6w9;d4;d5;d6;d7;s5;s7s13;s8s10;s2;s3;s8;s8;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;-5.123,2.1612,0;1.7237,.3021,0;-6.5373,3.5754,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;3.0077,-1.2314,0;-1.1742,-2.2052,0;2.7087,.4747,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;
Duplicates	DB01414_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t1.sdf