CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16705_p7 (5831)

Formula C₈H₁₂N₂O₃S

MW 216.25

InChIKey NGHVIOIJCVXTGV-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -1.3183

PSA 110.55

MR 56.7189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.37356

PM7_Total_Energy_ev -2576.66423

PM7_Electronic_Energy_ev -15373.57304

PM7_Dipole_Debye 21.21264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 212.59

PM7_COSMO_Volue_cubic_ang 240.5

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 6.236

PM7_Global_Hardness_ev 3.118

PM7_Global_Softness_ev 0.3207184092366902

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.7795

PM7_Electrophilicity_ev 3.7704940667094293

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

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)[NH3+]

InChI 1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/f/h9H

InChI_3D 1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p+1/t3-,4+,6-/m1/s1

AuxInfo 1/1/N:7,8,3,4,1,5,2,6,10,9,11,12,13,14/E:(1,2)(12,13)/F:m/E:m/rA:26cCCCCCCCCNN+OOO-SHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;s3;d1;d2;s2;s5s6;s3;s4;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;2.1318,-3.0319,0;1.9514,.3089,0;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;-1,.5,0;-1.5,0,0;-1,-.5,0;

Duplicates ChEBI16705_p7;ChEBI30938_p7;ChEBI57869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p7.sdf

Formula	C₈H₁₂N₂O₃S
MW	216.25
InChIKey	NGHVIOIJCVXTGV-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-1.3183
PSA	110.55
MR	56.7189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.37356
PM7_Total_Energy_ev	-2576.66423
PM7_Electronic_Energy_ev	-15373.57304
PM7_Dipole_Debye	21.21264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	212.59
PM7_COSMO_Volue_cubic_ang	240.5
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	6.236
PM7_Global_Hardness_ev	3.118
PM7_Global_Softness_ev	0.3207184092366902
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.7795
PM7_Electrophilicity_ev	3.7704940667094293
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)[NH3+]
InChI	1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/f/h9H
InChI_3D	1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p+1/t3-,4+,6-/m1/s1
AuxInfo	1/1/N:7,8,3,4,1,5,2,6,10,9,11,12,13,14/E:(1,2)(12,13)/F:m/E:m/rA:26cCCCCCCCCNN+OOO-SHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;s3;d1;d2;s2;s5s6;s3;s4;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;2.1318,-3.0319,0;1.9514,.3089,0;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;-1,.5,0;-1.5,0,0;-1,-.5,0;
Duplicates	ChEBI16705_p7;ChEBI30938_p7;ChEBI57869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p7.sdf