CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7967_m1 (3569)

Formula C₁₆H₁₇N₂O₅S

MW 349.38

InChIKey BPLBGHOLXOTWMN-GASDDGBQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.0259

PSA 121.24

MR 91.3825

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.17691

PM7_Total_Energy_ev -4221.39203

PM7_Electronic_Energy_ev -30196.08482

PM7_Dipole_Debye 21.89943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.247

PM7_LUMO_Energy_ev 1.448

PM7_COSMO_Area_square_ang 348.09

PM7_COSMO_Volue_cubic_ang 395.16

PM7_Electron_Affinity_ev -1.448

PM7_Ionization_Energy_ev 5.247

PM7_Energy_Gap_ev 6.695

PM7_Global_Hardness_ev 3.3475

PM7_Global_Softness_ev 0.29873039581777444

PM7_Chemical_Potential_ev -1.8995

PM7_Electronigativity_ev 1.8995

PM7_Back_Donation_Energy_ev -0.836875

PM7_Electrophilicity_ev 0.5389246079163554

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

SMILES c1ccc(cc1)OCC(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1

InChI 1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/fC16H17N2O5S/h17H/q-1

InChI_3D 1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,16,6,9,10,11,7,12,8,13,18,17,22,20,19,21,23,24/E:(1,2)(4,5)(6,7)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s9;s7s11s12;s9s10;s8;d7;d8;d9;s6s16;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/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,.866,0;1,-1.0001,0;-1,0,0;2.1318,-3.0319,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-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;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates ChEBI7967_m1;ChEBI31973_m1;ChEBI31973_m2;ChEBI51355;ChEBI52173_m1;ChEBI52173_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7967_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7967_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7967_m1.sdf

Formula	C₁₆H₁₇N₂O₅S
MW	349.38
InChIKey	BPLBGHOLXOTWMN-GASDDGBQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.0259
PSA	121.24
MR	91.3825
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.17691
PM7_Total_Energy_ev	-4221.39203
PM7_Electronic_Energy_ev	-30196.08482
PM7_Dipole_Debye	21.89943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.247
PM7_LUMO_Energy_ev	1.448
PM7_COSMO_Area_square_ang	348.09
PM7_COSMO_Volue_cubic_ang	395.16
PM7_Electron_Affinity_ev	-1.448
PM7_Ionization_Energy_ev	5.247
PM7_Energy_Gap_ev	6.695
PM7_Global_Hardness_ev	3.3475
PM7_Global_Softness_ev	0.29873039581777444
PM7_Chemical_Potential_ev	-1.8995
PM7_Electronigativity_ev	1.8995
PM7_Back_Donation_Energy_ev	-0.836875
PM7_Electrophilicity_ev	0.5389246079163554
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)OCC(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1
InChI	1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/fC16H17N2O5S/h17H/q-1
InChI_3D	1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,16,6,9,10,11,7,12,8,13,18,17,22,20,19,21,23,24/E:(1,2)(4,5)(6,7)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s9;s7s11s12;s9s10;s8;d7;d8;d9;s6s16;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/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,.866,0;1,-1.0001,0;-1,0,0;2.1318,-3.0319,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-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;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	ChEBI7967_m1;ChEBI31973_m1;ChEBI31973_m2;ChEBI51355;ChEBI52173_m1;ChEBI52173_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7967_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7967_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7967_m1.sdf