CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13337_s0 (11076)

Formula C₁₇H₂₀N₂O₅S

MW 364.42

InChIKey NONJJLVGHLVQQM-PGYIFSQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.4144

PSA 121.24

MR 96.1895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.11822

PM7_Total_Energy_ev -4382.89869

PM7_Electronic_Energy_ev -35355.04451

PM7_Dipole_Debye 6.90983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 330.68

PM7_COSMO_Volue_cubic_ang 428.32

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.3222667745732783

OPENEYE_Name (2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[(2~{R})-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc(cc1)OC(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)C

Canonical_SMILES C[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Oc1ccccc1

InChI 1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11-,12+,15-/m1/s1

AuxInfo 1/1/N:16,14,15,1,2,3,4,5,17,6,10,11,9,7,12,8,13,19,18,22,20,21,23,24,25/E:(2,3)(5,6)(7,8)(22,23)/F:16,14,15,1,2,3,4,5,17,6,10,11,9,7,12,8,13,19,18,22,20,23,21,24,25/E:(2,3)(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;;s9s16;s7s11s12;s9s10;d7;d8;d9;s8;s6s17;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s23;/rC:-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-4,0,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,1.866,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;-3.5,.866,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;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;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates DB13337_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13337_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13337_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13337_s0.sdf

Formula	C₁₇H₂₀N₂O₅S
MW	364.42
InChIKey	NONJJLVGHLVQQM-PGYIFSQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.4144
PSA	121.24
MR	96.1895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.11822
PM7_Total_Energy_ev	-4382.89869
PM7_Electronic_Energy_ev	-35355.04451
PM7_Dipole_Debye	6.90983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	330.68
PM7_COSMO_Volue_cubic_ang	428.32
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.3222667745732783
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[(2~{R})-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)OC(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)C
Canonical_SMILES	C[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Oc1ccccc1
InChI	1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11-,12+,15-/m1/s1
AuxInfo	1/1/N:16,14,15,1,2,3,4,5,17,6,10,11,9,7,12,8,13,19,18,22,20,21,23,24,25/E:(2,3)(5,6)(7,8)(22,23)/F:16,14,15,1,2,3,4,5,17,6,10,11,9,7,12,8,13,19,18,22,20,23,21,24,25/E:(2,3)(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;;s9s16;s7s11s12;s9s10;d7;d8;d9;s8;s6s17;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s23;/rC:-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-4,0,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,1.866,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;-3.5,.866,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;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;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	DB13337_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13337_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13337_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13337_s0.sdf