CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01605_p7 (1835)

Formula C₂₁H₃₄N₃O₅S

MW 440.58

InChIKey NPGNOVNWUSPMDP-ZURYHXFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.5016

PSA 125.3

MR 125.128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.75833

PM7_Total_Energy_ev -5244.08992

PM7_Electronic_Energy_ev -47584.80015

PM7_Dipole_Debye 16.04956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.213

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 437.06

PM7_COSMO_Volue_cubic_ang 542.23

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 12.213

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -8.131

PM7_Electronigativity_ev 8.131

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 8.098133390494855

OPENEYE_Name (~{E})-azepan-1-ylmethylene-[(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]ammonium

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)OCOC(=O)C(C)(C)C)[NH+]=CN3CCCCCC3

Canonical_SMILES O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/[NH]=C/N1CCCCCC1)OCOC(=O)C(C)(C)C

InChI 1/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/p+1/fC21H34N3O5S/h22H/q+1

InChI_3D 1S/C21H34N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17,22H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1

AuxInfo 1/1/N:17,18,19,15,16,5,6,7,8,9,10,2,20,11,12,1,13,3,4,21,14,22,24,23,25,26,27,28,29,30/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1;s3;s11;s12;s14;s14;;;;;s4s17s18s19;w2s11;s1s12s13;s2s9s10;d1;d3;d4;s3s20;s4s20;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;.3235,-4.9632,0;-4.7,1.3621,0;-4.6954,.3563,0;-3.9144,1.991,0;-3.912,-.2707,0;-2.9324,1.7677,0;-2.9354,-.0419,0;;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;-.0834,-5.8767,0;-1,0,0;1,-1.0001,0;-2.5,.866,0;-.7071,-1.7072,0;.5497,-2.3271,0;-.2641,-4.1541,0;2.1318,-3.0319,0;1.3181,-4.8588,0;1.9514,.3089,0;-1.25,1.299,0;-5.187,1.249,0;-4.9182,1.812,0;-4.9122,-.0943,0;-5.1831,.4663,0;-4.3058,2.3022,0;-3.698,2.4418,0;-3.6936,-.7205,0;-4.3027,-.5827,0;-2.9324,2.2677,0;-2.4448,1.8786,0;-2.4476,-.1517,0;-2.9332,-.5419,0;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;-1.25,-.433,0;

Duplicates DB01605_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01605_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01605_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01605_p7.sdf

Formula	C₂₁H₃₄N₃O₅S
MW	440.58
InChIKey	NPGNOVNWUSPMDP-ZURYHXFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.5016
PSA	125.3
MR	125.128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.75833
PM7_Total_Energy_ev	-5244.08992
PM7_Electronic_Energy_ev	-47584.80015
PM7_Dipole_Debye	16.04956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.213
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	437.06
PM7_COSMO_Volue_cubic_ang	542.23
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	12.213
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-8.131
PM7_Electronigativity_ev	8.131
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	8.098133390494855
OPENEYE_Name	(~{E})-azepan-1-ylmethylene-[(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]ammonium
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)OCOC(=O)C(C)(C)C)[NH+]=CN3CCCCCC3
Canonical_SMILES	O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/[NH]=C/N1CCCCCC1)OCOC(=O)C(C)(C)C
InChI	1/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/p+1/fC21H34N3O5S/h22H/q+1
InChI_3D	1S/C21H34N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17,22H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1
AuxInfo	1/1/N:17,18,19,15,16,5,6,7,8,9,10,2,20,11,12,1,13,3,4,21,14,22,24,23,25,26,27,28,29,30/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1;s3;s11;s12;s14;s14;;;;;s4s17s18s19;w2s11;s1s12s13;s2s9s10;d1;d3;d4;s3s20;s4s20;s13s14;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;.3235,-4.9632,0;-4.7,1.3621,0;-4.6954,.3563,0;-3.9144,1.991,0;-3.912,-.2707,0;-2.9324,1.7677,0;-2.9354,-.0419,0;;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;-.0834,-5.8767,0;-1,0,0;1,-1.0001,0;-2.5,.866,0;-.7071,-1.7072,0;.5497,-2.3271,0;-.2641,-4.1541,0;2.1318,-3.0319,0;1.3181,-4.8588,0;1.9514,.3089,0;-1.25,1.299,0;-5.187,1.249,0;-4.9182,1.812,0;-4.9122,-.0943,0;-5.1831,.4663,0;-4.3058,2.3022,0;-3.698,2.4418,0;-3.6936,-.7205,0;-4.3027,-.5827,0;-2.9324,2.2677,0;-2.4448,1.8786,0;-2.4476,-.1517,0;-2.9332,-.5419,0;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;-1.25,-.433,0;
Duplicates	DB01605_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01605_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01605_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01605_p7.sdf