CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7963_m1 (3567)

Formula C₁₆H₁₇N₂O₄S

MW 333.38

InChIKey JGSARLDLIJGVTE-XAZQPQKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.1896

PSA 112.01

MR 89.8565

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.68105

PM7_Total_Energy_ev -3926.77959

PM7_Electronic_Energy_ev -28871.93406

PM7_Dipole_Debye 19.61511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.146

PM7_LUMO_Energy_ev 1.691

PM7_COSMO_Area_square_ang 326.1

PM7_COSMO_Volue_cubic_ang 388.94

PM7_Electron_Affinity_ev -1.691

PM7_Ionization_Energy_ev 5.146

PM7_Energy_Gap_ev 6.837

PM7_Global_Hardness_ev 3.4185

PM7_Global_Softness_ev 0.292525961679099

PM7_Chemical_Potential_ev -1.7275

PM7_Electronigativity_ev 1.7275

PM7_Back_Donation_Energy_ev -0.854625

PM7_Electrophilicity_ev 0.43648621471405585

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

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

Canonical_SMILES O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/fC16H17N2O4S/h17H/q-1

InChI_3D 1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/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/E:(1,2)(4,5)(6,7)(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNO-OOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s9s10;s8;d7;d8;d9;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-5.5104,.866,0;-5.0129,-.0015,0;-5.0129,1.7335,0;-4.0077,-.0015,0;-4.0077,1.7335,0;-3.5,.866,0;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;1.9514,.3089,0;-6.0104,.866,0;-5.2635,-.4341,0;-5.2635,2.1662,0;-3.759,-.4352,0;-3.759,2.1673,0;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,.366,0;-2.5,1.366,0;-1.25,-.433,0;

Duplicates ChEBI7963_m1;ChEBI51352_m1;ChEBI51352_m2;ChEBI51354;ChEBI51765_m1;ChEBI52139_m1;ChEBI52151_m1;ChEBI52154_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7963_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7963_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7963_m1.sdf

Formula	C₁₆H₁₇N₂O₄S
MW	333.38
InChIKey	JGSARLDLIJGVTE-XAZQPQKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.1896
PSA	112.01
MR	89.8565
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.68105
PM7_Total_Energy_ev	-3926.77959
PM7_Electronic_Energy_ev	-28871.93406
PM7_Dipole_Debye	19.61511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.146
PM7_LUMO_Energy_ev	1.691
PM7_COSMO_Area_square_ang	326.1
PM7_COSMO_Volue_cubic_ang	388.94
PM7_Electron_Affinity_ev	-1.691
PM7_Ionization_Energy_ev	5.146
PM7_Energy_Gap_ev	6.837
PM7_Global_Hardness_ev	3.4185
PM7_Global_Softness_ev	0.292525961679099
PM7_Chemical_Potential_ev	-1.7275
PM7_Electronigativity_ev	1.7275
PM7_Back_Donation_Energy_ev	-0.854625
PM7_Electrophilicity_ev	0.43648621471405585
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C
Canonical_SMILES	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/fC16H17N2O4S/h17H/q-1
InChI_3D	1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/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/E:(1,2)(4,5)(6,7)(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNO-OOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s9s10;s8;d7;d8;d9;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-5.5104,.866,0;-5.0129,-.0015,0;-5.0129,1.7335,0;-4.0077,-.0015,0;-4.0077,1.7335,0;-3.5,.866,0;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;1.9514,.3089,0;-6.0104,.866,0;-5.2635,-.4341,0;-5.2635,2.1662,0;-3.759,-.4352,0;-3.759,2.1673,0;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,.366,0;-2.5,1.366,0;-1.25,-.433,0;
Duplicates	ChEBI7963_m1;ChEBI51352_m1;ChEBI51352_m2;ChEBI51354;ChEBI51765_m1;ChEBI52139_m1;ChEBI52151_m1;ChEBI52154_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7963_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7963_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7963_m1.sdf