CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31987_m1_s0 (9953)

Formula C₁₇H₁₉N₂O₅S

MW 363.41

InChIKey NONJJLVGHLVQQM-YGTARAPRNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.4144

PSA 121.24

MR 96.1895

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.07342

PM7_Total_Energy_ev -4371.57607

PM7_Electronic_Energy_ev -34200.26441

PM7_Dipole_Debye 20.97037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.113

PM7_LUMO_Energy_ev 1.601

PM7_COSMO_Area_square_ang 338.96

PM7_COSMO_Volue_cubic_ang 428.67

PM7_Electron_Affinity_ev -1.601

PM7_Ionization_Energy_ev 5.113

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -1.756

PM7_Electronigativity_ev 1.756

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 0.45926958593982725

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-carboxylate

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)/p-1/fC17H19N2O5S/h18H/q-1

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:16,14,15,1,2,3,4,5,17,6,10,11,9,7,12,8,13,19,18,23,21,20,22,24,25/E:(2,3)(5,6)(7,8)(22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;;s9s16;s7s11s12;s9s10;s8;d7;d8;d9;s6s17;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/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;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;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates ChEBI31987_m1_s0;ChEBI52428_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31987_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31987_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31987_m1_s0.sdf

Formula	C₁₇H₁₉N₂O₅S
MW	363.41
InChIKey	NONJJLVGHLVQQM-YGTARAPRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.4144
PSA	121.24
MR	96.1895
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.07342
PM7_Total_Energy_ev	-4371.57607
PM7_Electronic_Energy_ev	-34200.26441
PM7_Dipole_Debye	20.97037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.113
PM7_LUMO_Energy_ev	1.601
PM7_COSMO_Area_square_ang	338.96
PM7_COSMO_Volue_cubic_ang	428.67
PM7_Electron_Affinity_ev	-1.601
PM7_Ionization_Energy_ev	5.113
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-1.756
PM7_Electronigativity_ev	1.756
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	0.45926958593982725
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-carboxylate
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)/p-1/fC17H19N2O5S/h18H/q-1
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:16,14,15,1,2,3,4,5,17,6,10,11,9,7,12,8,13,19,18,23,21,20,22,24,25/E:(2,3)(5,6)(7,8)(22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;;s9s16;s7s11s12;s9s10;s8;d7;d8;d9;s6s17;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/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;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;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	ChEBI31987_m1_s0;ChEBI52428_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31987_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31987_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31987_m1_s0.sdf