CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110540_p7 (11400)

Formula C₁₃H₂₁N₂O₂S

MW 269.38

InChIKey AUHPJIIBMVBXTC-QTXIVNBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.8127

PSA 102.27

MR 77.5076

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.19802

PM7_Total_Energy_ev -3013.79857

PM7_Electronic_Energy_ev -20700.2736

PM7_Dipole_Debye 11.2846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.437

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 306.79

PM7_COSMO_Volue_cubic_ang 335.43

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 11.437

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -7.5875

PM7_Electronigativity_ev 7.5875

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 7.477614787634757

OPENEYE_Name [(1~{R},2~{S})-3-anilino-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)NC(=O)C(C(CCSCC)[NH3+])O

Canonical_SMILES CCSCC[C@H]([C@@H](C(=O)Nc1ccccc1)O)[NH3+]

InChI 1/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/p+1/fC13H21N2O2S/h14-15H/q+1

InChI_3D 1S/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/p+1/t11-,12+/m1/s1

AuxInfo 1/1/N:8,10,1,2,3,4,5,9,11,6,13,12,7,14,15,17,16,18/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s9s12;s13;s6s7;d7;s12;s10s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;6.9282,.0104,0;3.4641,2.0104,0;6.0622,.5104,0;4.3301,1.5104,0;1.7321,3.0104,0;2.5981,2.5104,0;2.0981,1.6444,0;0,3.0104,0;.866,4.5104,0;2.2321,3.8764,0;5.1962,1.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1782,.4434,0;6.6782,-.4226,0;7.3612,-.2396,0;3.2141,1.5774,0;3.7141,2.4434,0;5.8122,.0774,0;6.3122,.9434,0;4.5801,1.9434,0;4.0801,1.0774,0;1.4821,2.5774,0;2.8481,2.9434,0;2.5311,1.3944,0;1.6651,1.8944,0;-.433,3.2604,0;1.9821,4.3094,0;1.8481,1.2114,0;

Duplicates CHEMBL110540_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p7.sdf

Formula	C₁₃H₂₁N₂O₂S
MW	269.38
InChIKey	AUHPJIIBMVBXTC-QTXIVNBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.8127
PSA	102.27
MR	77.5076
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.19802
PM7_Total_Energy_ev	-3013.79857
PM7_Electronic_Energy_ev	-20700.2736
PM7_Dipole_Debye	11.2846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.437
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	306.79
PM7_COSMO_Volue_cubic_ang	335.43
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	11.437
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-7.5875
PM7_Electronigativity_ev	7.5875
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	7.477614787634757
OPENEYE_Name	[(1~{R},2~{S})-3-anilino-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)NC(=O)C(C(CCSCC)[NH3+])O
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccccc1)O)[NH3+]
InChI	1/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/p+1/fC13H21N2O2S/h14-15H/q+1
InChI_3D	1S/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/p+1/t11-,12+/m1/s1
AuxInfo	1/1/N:8,10,1,2,3,4,5,9,11,6,13,12,7,14,15,17,16,18/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s9s12;s13;s6s7;d7;s12;s10s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;6.9282,.0104,0;3.4641,2.0104,0;6.0622,.5104,0;4.3301,1.5104,0;1.7321,3.0104,0;2.5981,2.5104,0;2.0981,1.6444,0;0,3.0104,0;.866,4.5104,0;2.2321,3.8764,0;5.1962,1.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1782,.4434,0;6.6782,-.4226,0;7.3612,-.2396,0;3.2141,1.5774,0;3.7141,2.4434,0;5.8122,.0774,0;6.3122,.9434,0;4.5801,1.9434,0;4.0801,1.0774,0;1.4821,2.5774,0;2.8481,2.9434,0;2.5311,1.3944,0;1.6651,1.8944,0;-.433,3.2604,0;1.9821,4.3094,0;1.8481,1.2114,0;
Duplicates	CHEMBL110540_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p7.sdf