CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06590_t1 (5935)

Formula C₂₂H₁₉N₈O₈PS₄

MW 682.65

InChIKey SFBLMAZQFOTAAW-FUXMALLINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 65

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.4

logP 1.239

PSA 337.63

MR 165.173

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.41061

PM7_Total_Energy_ev -7689.48842

PM7_Electronic_Energy_ev -78301.04928

PM7_Dipole_Debye 20.97429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.031

PM7_LUMO_Energy_ev 2.349

PM7_COSMO_Area_square_ang 490.58

PM7_COSMO_Volue_cubic_ang 694.86

PM7_Electron_Affinity_ev -2.349

PM7_Ionization_Energy_ev 2.031

PM7_Energy_Gap_ev 4.38

PM7_Global_Hardness_ev 2.19

PM7_Global_Softness_ev 0.45662100456621

PM7_Chemical_Potential_ev 0.159

PM7_Electronigativity_ev -0.159

PM7_Back_Donation_Energy_ev -0.5475

PM7_Electrophilicity_ev 0.005771917808219178

OPENEYE_Name (2~{R},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-ethoxyimino-2-[5-(phosphonatoamino)-1,2,4-thiadiazol-3-yl]acetyl]imino-3-[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c[n+](ccc1c2csc(n2)SC3C(N4C(=O)C(=NC(=O)C(=NOCC)c5nc(sn5)NP(=O)([O-])[O-])C4SC3)C(=O)[O-])C

Canonical_SMILES CCO/N=C(/c1nsc(n1)NP(=O)(O)O)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C

InChI 1/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,12,15,19H,3,9H2,1-2H3,(H3-,25,27,28,33,34,35,36,37)/p-2/fC22H19N8O8PS4/h27H/q-2

InChI_3D 1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,12,15,19H,3,9H2,1-2H3,(H3-,25,27,28,33,34,35,36,37)/p+1/b24-14+,26-13-/t12-,15+,19-/m1/s1

AuxInfo 1/2/N:20,21,22,1,2,3,4,5,17,6,7,12,14,18,11,8,16,13,19,15,9,10,23,30,24,26,29,25,27,28,34,32,31,33,35,36,37,38,39,42,40,43,41/E:(4,5)(6,7)(33,34)(35,36,37)/F:m/E:m/CRV:29+1,37-1/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOO-OOO-O-OPSSSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;;;;s11;;s8;s11;s14;s12;s13;s18;;;s20;s7d10;s8d9;d8;w14;s3d4s21;s11s13s19;s9;s16w18;d15;d13;s15;d16;;;;s22s26;s29d35s36s37;s5s10;s9s25;s17s19;s10s12;s1;s2;s3;s4;s5;s11;s12;s17;s17;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;/rC:3.4228,-4.2666,0;4.6733,-3.0638,0;4.1197,-4.991,0;5.3701,-3.7883,0;3.1843,-1.6012,0;3.7032,-3.3066,0;3.01,-2.5859,0;-3.6395,4.3519,0;-3.7249,5.9673,0;1.5797,-1.8213,0;-.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;-7.0549,1.6436,0;5.7901,-5.4763,0;-6.089,1.9024,0;2.0179,-2.722,0;-4.2707,5.1294,0;-2.704,4.7097,0;-4.8642,3.1271,0;5.0968,-4.7556,0;-1.7375,.0003,0;-4.0848,6.9003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-5.2275,6.0672,0;-4.9179,8.043,0;-6.0606,7.2099,0;-5.123,2.1612,0;-5.0727,7.0551,0;2.3043,-1.1257,0;-2.7574,5.7128,0;-.8713,1.5112,0;.5952,-1.6457,0;2.9373,-4.3859,0;4.8114,-2.5833,0;3.9795,-5.471,0;5.8552,-3.6669,0;3.6345,-1.3837,0;-.551,-.8835,0;.4925,.0863,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-6.9255,1.1606,0;-7.1843,2.1265,0;-7.5379,1.5141,0;5.4297,-5.8229,0;6.1504,-5.1297,0;6.1367,-5.8367,0;-6.2184,2.3853,0;-5.9596,1.4194,0;-3.7707,7.2893,0;

Duplicates DB06590_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t1.sdf

Formula	C₂₂H₁₉N₈O₈PS₄
MW	682.65
InChIKey	SFBLMAZQFOTAAW-FUXMALLINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	65
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.4
logP	1.239
PSA	337.63
MR	165.173
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.41061
PM7_Total_Energy_ev	-7689.48842
PM7_Electronic_Energy_ev	-78301.04928
PM7_Dipole_Debye	20.97429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.031
PM7_LUMO_Energy_ev	2.349
PM7_COSMO_Area_square_ang	490.58
PM7_COSMO_Volue_cubic_ang	694.86
PM7_Electron_Affinity_ev	-2.349
PM7_Ionization_Energy_ev	2.031
PM7_Energy_Gap_ev	4.38
PM7_Global_Hardness_ev	2.19
PM7_Global_Softness_ev	0.45662100456621
PM7_Chemical_Potential_ev	0.159
PM7_Electronigativity_ev	-0.159
PM7_Back_Donation_Energy_ev	-0.5475
PM7_Electrophilicity_ev	0.005771917808219178
OPENEYE_Name	(2~{R},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-ethoxyimino-2-[5-(phosphonatoamino)-1,2,4-thiadiazol-3-yl]acetyl]imino-3-[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c[n+](ccc1c2csc(n2)SC3C(N4C(=O)C(=NC(=O)C(=NOCC)c5nc(sn5)NP(=O)([O-])[O-])C4SC3)C(=O)[O-])C
Canonical_SMILES	CCO/N=C(/c1nsc(n1)NP(=O)(O)O)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C
InChI	1/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,12,15,19H,3,9H2,1-2H3,(H3-,25,27,28,33,34,35,36,37)/p-2/fC22H19N8O8PS4/h27H/q-2
InChI_3D	1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,12,15,19H,3,9H2,1-2H3,(H3-,25,27,28,33,34,35,36,37)/p+1/b24-14+,26-13-/t12-,15+,19-/m1/s1
AuxInfo	1/2/N:20,21,22,1,2,3,4,5,17,6,7,12,14,18,11,8,16,13,19,15,9,10,23,30,24,26,29,25,27,28,34,32,31,33,35,36,37,38,39,42,40,43,41/E:(4,5)(6,7)(33,34)(35,36,37)/F:m/E:m/CRV:29+1,37-1/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOO-OOO-O-OPSSSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;;;;s11;;s8;s11;s14;s12;s13;s18;;;s20;s7d10;s8d9;d8;w14;s3d4s21;s11s13s19;s9;s16w18;d15;d13;s15;d16;;;;s22s26;s29d35s36s37;s5s10;s9s25;s17s19;s10s12;s1;s2;s3;s4;s5;s11;s12;s17;s17;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;/rC:3.4228,-4.2666,0;4.6733,-3.0638,0;4.1197,-4.991,0;5.3701,-3.7883,0;3.1843,-1.6012,0;3.7032,-3.3066,0;3.01,-2.5859,0;-3.6395,4.3519,0;-3.7249,5.9673,0;1.5797,-1.8213,0;-.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;-7.0549,1.6436,0;5.7901,-5.4763,0;-6.089,1.9024,0;2.0179,-2.722,0;-4.2707,5.1294,0;-2.704,4.7097,0;-4.8642,3.1271,0;5.0968,-4.7556,0;-1.7375,.0003,0;-4.0848,6.9003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-5.2275,6.0672,0;-4.9179,8.043,0;-6.0606,7.2099,0;-5.123,2.1612,0;-5.0727,7.0551,0;2.3043,-1.1257,0;-2.7574,5.7128,0;-.8713,1.5112,0;.5952,-1.6457,0;2.9373,-4.3859,0;4.8114,-2.5833,0;3.9795,-5.471,0;5.8552,-3.6669,0;3.6345,-1.3837,0;-.551,-.8835,0;.4925,.0863,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-6.9255,1.1606,0;-7.1843,2.1265,0;-7.5379,1.5141,0;5.4297,-5.8229,0;6.1504,-5.1297,0;6.1367,-5.8367,0;-6.2184,2.3853,0;-5.9596,1.4194,0;-3.7707,7.2893,0;
Duplicates	DB06590_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t1.sdf