CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34535_m1_p0 (11044)

Formula C₁₆H₁₈N₃O₄S

MW 348.4

InChIKey AVKUERGKIZMTKX-UWKYMKEGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP 1.3472

PSA 138.03

MR 92.5639

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.23628

PM7_Total_Energy_ev -4126.2196

PM7_Electronic_Energy_ev -31948.19589

PM7_Dipole_Debye 17.95918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.142

PM7_LUMO_Energy_ev 1.689

PM7_COSMO_Area_square_ang 321.56

PM7_COSMO_Volue_cubic_ang 407.44

PM7_Electron_Affinity_ev -1.689

PM7_Ionization_Energy_ev 5.142

PM7_Energy_Gap_ev 6.831

PM7_Global_Hardness_ev 3.4155

PM7_Global_Softness_ev 0.2927829014785536

PM7_Chemical_Potential_ev -1.7265

PM7_Electronigativity_ev 1.7265

PM7_Back_Donation_Energy_ev -0.853875

PM7_Electrophilicity_ev 0.4363639657444005

OPENEYE_Name (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)[O-])(C)C)N

Canonical_SMILES N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/fC16H18N3O4S/h18H/q-1

InChI_3D 1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,23,21,20,22,24/E:(1,2)(4,5)(6,7)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNO-OOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s16;s9s10;s8;d7;d8;d9;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;/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;;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;-2.5,1.866,0;-1,0,0;2.1318,-3.0319,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;1.9514,.3089,0;-6.7604,.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;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;

Duplicates ChEBI34535_m1_p0;ChEBI50658_p0;ChEBI51342_m1_p0;ChEBI51343_m1_p0;ChEBI51343_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34535_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34535_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34535_m1_p0.sdf

Formula	C₁₆H₁₈N₃O₄S
MW	348.4
InChIKey	AVKUERGKIZMTKX-UWKYMKEGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	1.3472
PSA	138.03
MR	92.5639
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.23628
PM7_Total_Energy_ev	-4126.2196
PM7_Electronic_Energy_ev	-31948.19589
PM7_Dipole_Debye	17.95918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.142
PM7_LUMO_Energy_ev	1.689
PM7_COSMO_Area_square_ang	321.56
PM7_COSMO_Volue_cubic_ang	407.44
PM7_Electron_Affinity_ev	-1.689
PM7_Ionization_Energy_ev	5.142
PM7_Energy_Gap_ev	6.831
PM7_Global_Hardness_ev	3.4155
PM7_Global_Softness_ev	0.2927829014785536
PM7_Chemical_Potential_ev	-1.7265
PM7_Electronigativity_ev	1.7265
PM7_Back_Donation_Energy_ev	-0.853875
PM7_Electrophilicity_ev	0.4363639657444005
OPENEYE_Name	(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)[O-])(C)C)N
Canonical_SMILES	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/fC16H18N3O4S/h18H/q-1
InChI_3D	1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,23,21,20,22,24/E:(1,2)(4,5)(6,7)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNO-OOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s16;s9s10;s8;d7;d8;d9;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;/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;;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;-2.5,1.866,0;-1,0,0;2.1318,-3.0319,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;1.9514,.3089,0;-6.7604,.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;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;
Duplicates	ChEBI34535_m1_p0;ChEBI50658_p0;ChEBI51342_m1_p0;ChEBI51343_m1_p0;ChEBI51343_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34535_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34535_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34535_m1_p0.sdf