CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01604_p7 (1833)

Formula C₂₂H₃₀N₃O₆S

MW 464.56

InChIKey ZEMIJUDPLILVNQ-YWLDDBGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 0.9355

PSA 154.95

MR 123.202

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.16041

PM7_Total_Energy_ev -5607.68232

PM7_Electronic_Energy_ev -50977.39359

PM7_Dipole_Debye 23.83442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.689

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 442.43

PM7_COSMO_Volue_cubic_ang 561.28

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 11.689

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.931

PM7_Electronigativity_ev 7.931

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 8.368914449175094

OPENEYE_Name [(1~{R})-2-[[(2~{S},5~{R},6~{R})-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C(C)(C)C)(C)C)[NH3+]

Canonical_SMILES O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)C(C)(C)C)(C)C

InChI 1/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/p+1/fC22H30N3O6S/h23-24H/q+1

InChI_3D 1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/p+1/t13-,14-,15+,18-/m1/s1

AuxInfo 1/1/N:17,18,19,15,16,1,2,3,4,5,20,6,21,11,12,9,7,13,8,10,22,14,24,25,23,28,26,27,29,30,31,32/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s12;s14;s14;;;;;s6s9;s10s17s18s19;s7s12s13;s21;s9s11;d7;d8;d9;d10;s8s20;s10s20;s13s14;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s24;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;.3235,-4.9632,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-.9969,-5.4698,0;.8301,-6.2836,0;-.4903,-6.7901,0;1.7249,-3.9454,0;-2.5,.866,0;-.0834,-5.8767,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-.2641,-4.1541,0;2.1318,-3.0319,0;1.3181,-4.8588,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-.7934,-5.013,0;-1.2003,-5.9265,0;-1.4536,-5.2663,0;.6266,-6.7403,0;1.0335,-5.8268,0;1.2868,-6.487,0;-.0335,-6.9936,0;-.947,-6.5867,0;-.6937,-7.2469,0;1.2682,-3.7419,0;2.1817,-4.1488,0;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;

Duplicates DB01604_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p7.sdf

Formula	C₂₂H₃₀N₃O₆S
MW	464.56
InChIKey	ZEMIJUDPLILVNQ-YWLDDBGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	0.9355
PSA	154.95
MR	123.202
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.16041
PM7_Total_Energy_ev	-5607.68232
PM7_Electronic_Energy_ev	-50977.39359
PM7_Dipole_Debye	23.83442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.689
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	442.43
PM7_COSMO_Volue_cubic_ang	561.28
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	11.689
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.931
PM7_Electronigativity_ev	7.931
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	8.368914449175094
OPENEYE_Name	[(1~{R})-2-[[(2~{S},5~{R},6~{R})-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C(C)(C)C)(C)C)[NH3+]
Canonical_SMILES	O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)C(C)(C)C)(C)C
InChI	1/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/p+1/fC22H30N3O6S/h23-24H/q+1
InChI_3D	1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/p+1/t13-,14-,15+,18-/m1/s1
AuxInfo	1/1/N:17,18,19,15,16,1,2,3,4,5,20,6,21,11,12,9,7,13,8,10,22,14,24,25,23,28,26,27,29,30,31,32/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s12;s14;s14;;;;;s6s9;s10s17s18s19;s7s12s13;s21;s9s11;d7;d8;d9;d10;s8s20;s10s20;s13s14;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s24;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;.3235,-4.9632,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-.9969,-5.4698,0;.8301,-6.2836,0;-.4903,-6.7901,0;1.7249,-3.9454,0;-2.5,.866,0;-.0834,-5.8767,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-.2641,-4.1541,0;2.1318,-3.0319,0;1.3181,-4.8588,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-.7934,-5.013,0;-1.2003,-5.9265,0;-1.4536,-5.2663,0;.6266,-6.7403,0;1.0335,-5.8268,0;1.2868,-6.487,0;-.0335,-6.9936,0;-.947,-6.5867,0;-.6937,-7.2469,0;1.2682,-3.7419,0;2.1817,-4.1488,0;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;
Duplicates	DB01604_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p7.sdf