CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01604_p0 (1832)

Formula C₂₂H₂₉N₃O₆S

MW 463.55

InChIKey ZEMIJUDPLILVNQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.3526

PSA 153.33

MR 121.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.59941

PM7_Total_Energy_ev -5600.64102

PM7_Electronic_Energy_ev -50245.93022

PM7_Dipole_Debye 5.93553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 441.11

PM7_COSMO_Volue_cubic_ang 560.09

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 2.8159717218388116

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (2~{S},5~{R},6~{R})-6-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C(C)(C)C)(C)C)N

Canonical_SMILES O=C([C@@H](c1ccccc1)N)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)/f/h24H

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)/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:61cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;

Duplicates DB01604_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p0.sdf

Formula	C₂₂H₂₉N₃O₆S
MW	463.55
InChIKey	ZEMIJUDPLILVNQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.3526
PSA	153.33
MR	121.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.59941
PM7_Total_Energy_ev	-5600.64102
PM7_Electronic_Energy_ev	-50245.93022
PM7_Dipole_Debye	5.93553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	441.11
PM7_COSMO_Volue_cubic_ang	560.09
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	2.8159717218388116
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (2~{S},5~{R},6~{R})-6-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C(C)(C)C)(C)C)N
Canonical_SMILES	O=C([C@@H](c1ccccc1)N)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)/f/h24H
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)/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:61cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;
Duplicates	DB01604_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01604_p0.sdf