CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16705_p0 (5830)

Formula C₈H₁₂N₂O₃S

MW 216.25

InChIKey NGHVIOIJCVXTGV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.72

logP 0.0988

PSA 108.93

MR 55.4612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.98173

PM7_Total_Energy_ev -2579.0702

PM7_Electronic_Energy_ev -15359.40497

PM7_Dipole_Debye 3.50174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 216.53

PM7_COSMO_Volue_cubic_ang 243.17

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.2230607248084855

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

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)O)N

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

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/h12H

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)/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:7,8,3,4,1,5,2,6,10,9,11,13,12,14/E:(1,2)/rA:26cCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;s3;d1;d2;s2;s5s6;s3;s4;s5;s7;s7;s7;s8;s8;s8;s10;s10;s13;/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;2.1318,-3.0319,0;.5497,-2.3271,0;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;-1.25,-.433,0;-1.25,.433,0;.3462,-2.7839,0;

Duplicates ChEBI16705_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p0.sdf

Formula	C₈H₁₂N₂O₃S
MW	216.25
InChIKey	NGHVIOIJCVXTGV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.72
logP	0.0988
PSA	108.93
MR	55.4612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.98173
PM7_Total_Energy_ev	-2579.0702
PM7_Electronic_Energy_ev	-15359.40497
PM7_Dipole_Debye	3.50174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	216.53
PM7_COSMO_Volue_cubic_ang	243.17
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.2230607248084855
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)O)N
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N
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/h12H
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)/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:7,8,3,4,1,5,2,6,10,9,11,13,12,14/E:(1,2)/rA:26cCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;s3;d1;d2;s2;s5s6;s3;s4;s5;s7;s7;s7;s8;s8;s8;s10;s10;s13;/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;2.1318,-3.0319,0;.5497,-2.3271,0;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;-1.25,-.433,0;-1.25,.433,0;.3462,-2.7839,0;
Duplicates	ChEBI16705_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16705_p0.sdf