CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00267_t1 (222)

Formula C₁₆H₁₆N₉O₅S₃

MW 510.54

InChIKey RZCRGMIRXGRAEB-MHWVIPSMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.5

logP -0.1372

PSA 269.98

MR 124.234

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.91082

PM7_Total_Energy_ev -5859.72353

PM7_Electronic_Energy_ev -51603.58162

PM7_Dipole_Debye 15.30133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.794

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 415.15

PM7_COSMO_Volue_cubic_ang 530.23

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 5.794

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -2.408

PM7_Electronigativity_ev 2.408

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 0.8562409923213231

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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-])CSc4nnnn4C

Canonical_SMILES CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)/c1csc(n1)N

InChI 1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5-6,10,13H,3-4H2,1-2H3,(H2,17,18)(H,28,29)/p-1/fC16H16N9O5S3/h17H2/q-1

InChI_3D 1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5-6,10,13H,3-4H2,1-2H3,(H2,17,18)(H,28,29)/b19-9-,21-8-/t6-,10-,13+/m0/s1

AuxInfo 1/1/N:14,15,11,16,1,6,2,8,12,5,10,7,13,9,4,3,24,17,25,18,21,19,20,22,23,28,26,27,29,30,32,31,33/E:(28,29)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNNNNNNNNOOOO-OSSSHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s2;s5;s8;s6;s7;s12;;;s6;s2d4;d3;s18;d19;w8;s3s14s20;s5s7s13;s4;s10w12;d7;d9;d10;s9;s15s21;s1s4;s11s13;s3s16;s1;s5;s6;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s24;s24;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;3.309,2.1185,0;-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;5.0585,1.773,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;-4.8642,3.1271,0;4.2718,2.3903,0;-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;2.7087,.4747,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates DB00267_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t1.sdf

Formula	C₁₆H₁₆N₉O₅S₃
MW	510.54
InChIKey	RZCRGMIRXGRAEB-MHWVIPSMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.5
logP	-0.1372
PSA	269.98
MR	124.234
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.91082
PM7_Total_Energy_ev	-5859.72353
PM7_Electronic_Energy_ev	-51603.58162
PM7_Dipole_Debye	15.30133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.794
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	415.15
PM7_COSMO_Volue_cubic_ang	530.23
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	5.794
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-2.408
PM7_Electronigativity_ev	2.408
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	0.8562409923213231
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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-])CSc4nnnn4C
Canonical_SMILES	CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)/c1csc(n1)N
InChI	1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5-6,10,13H,3-4H2,1-2H3,(H2,17,18)(H,28,29)/p-1/fC16H16N9O5S3/h17H2/q-1
InChI_3D	1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5-6,10,13H,3-4H2,1-2H3,(H2,17,18)(H,28,29)/b19-9-,21-8-/t6-,10-,13+/m0/s1
AuxInfo	1/1/N:14,15,11,16,1,6,2,8,12,5,10,7,13,9,4,3,24,17,25,18,21,19,20,22,23,28,26,27,29,30,32,31,33/E:(28,29)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNNNNNNNNOOOO-OSSSHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s2;s5;s8;s6;s7;s12;;;s6;s2d4;d3;s18;d19;w8;s3s14s20;s5s7s13;s4;s10w12;d7;d9;d10;s9;s15s21;s1s4;s11s13;s3s16;s1;s5;s6;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s24;s24;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;3.309,2.1185,0;-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;5.0585,1.773,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;-4.8642,3.1271,0;4.2718,2.3903,0;-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;2.7087,.4747,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	DB00267_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t1.sdf