CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109714 (10454)

Formula C₁₀H₁₅NO₄S

MW 245.29

InChIKey MPTLCUDUQPXSPL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 0.0682

PSA 103.14

MR 63.5296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.44059

PM7_Total_Energy_ev -2974.85939

PM7_Electronic_Energy_ev -18899.58964

PM7_Dipole_Debye 1.20413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 247.42

PM7_COSMO_Volue_cubic_ang 281.93

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.9309553781117894

OPENEYE_Name (2~{S},5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-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)C(C)O

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

InChI 1/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/t4-,5+,6+,8-/m1/s1

AuxInfo 1/1/N:9,7,8,10,3,4,1,5,2,6,11,15,12,13,14,16/E:(2,3)(14,15)/F:9,7,8,10,3,4,1,5,2,6,11,15,12,14,13,16/E:(2,3)/rA:31cCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;;s3s9;s1s4s5;d1;d2;s2;s10;s5s6;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s14;s15;/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;-1.75,1,0;-1.75,0,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;.5497,-2.3271,0;-2.75,0,0;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;-1.25,1,0;-2.25,1,0;-1.75,1.5,0;-1.75,-.5,0;.3462,-2.7839,0;-3,-.433,0;

Duplicates CHEMBL109714;CHEMBL326872

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109714.sdf

Formula	C₁₀H₁₅NO₄S
MW	245.29
InChIKey	MPTLCUDUQPXSPL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	0.0682
PSA	103.14
MR	63.5296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.44059
PM7_Total_Energy_ev	-2974.85939
PM7_Electronic_Energy_ev	-18899.58964
PM7_Dipole_Debye	1.20413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	247.42
PM7_COSMO_Volue_cubic_ang	281.93
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.9309553781117894
OPENEYE_Name	(2~{S},5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-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)C(C)O
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O
InChI	1/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/t4-,5+,6+,8-/m1/s1
AuxInfo	1/1/N:9,7,8,10,3,4,1,5,2,6,11,15,12,13,14,16/E:(2,3)(14,15)/F:9,7,8,10,3,4,1,5,2,6,11,15,12,14,13,16/E:(2,3)/rA:31cCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;;s3s9;s1s4s5;d1;d2;s2;s10;s5s6;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s14;s15;/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;-1.75,1,0;-1.75,0,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;.5497,-2.3271,0;-2.75,0,0;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;-1.25,1,0;-2.25,1,0;-1.75,1.5,0;-1.75,-.5,0;.3462,-2.7839,0;-3,-.433,0;
Duplicates	CHEMBL109714;CHEMBL326872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109714.sdf