CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37806 (12161)

Formula C₈H₁₁NO₃S

MW 201.24

InChIKey RBKMMJSQKNKNEV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.4613

PSA 82.91

MR 52.7538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.06771

PM7_Total_Energy_ev -2379.62911

PM7_Electronic_Energy_ev -13553.06554

PM7_Dipole_Debye 3.2524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 205.4

PM7_COSMO_Volue_cubic_ang 227.91

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.077062727914363

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

SMILES C1(=O)CC2N1C(C(S2)(C)C)C(=O)O

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

InChI 1/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

AuxInfo 1/1/N:7,8,3,1,5,4,2,6,9,10,11,12,13/E:(1,2)(11,12)/F:7,8,3,1,5,4,2,6,9,10,12,11,13/E:(1,2)/rA:24cCCCCCCCCNOOOSHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;d1;d2;s2;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s12;/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;-.7071,-1.7072,0;2.1318,-3.0319,0;.5497,-2.3271,0;1.9514,.3089,0;-.5,0,0;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;.3462,-2.7839,0;

Duplicates ChEBI37806

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37806.sdf

Formula	C₈H₁₁NO₃S
MW	201.24
InChIKey	RBKMMJSQKNKNEV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.4613
PSA	82.91
MR	52.7538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.06771
PM7_Total_Energy_ev	-2379.62911
PM7_Electronic_Energy_ev	-13553.06554
PM7_Dipole_Debye	3.2524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	205.4
PM7_COSMO_Volue_cubic_ang	227.91
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.077062727914363
OPENEYE_Name	(2~{S},5~{R})-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=O)CC2N1C(C(S2)(C)C)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C
InChI	1/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
AuxInfo	1/1/N:7,8,3,1,5,4,2,6,9,10,11,12,13/E:(1,2)(11,12)/F:7,8,3,1,5,4,2,6,9,10,12,11,13/E:(1,2)/rA:24cCCCCCCCCNOOOSHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;d1;d2;s2;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s12;/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;-.7071,-1.7072,0;2.1318,-3.0319,0;.5497,-2.3271,0;1.9514,.3089,0;-.5,0,0;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;.3462,-2.7839,0;
Duplicates	ChEBI37806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37806.sdf