CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103306_s0_p7 (3413)

Formula C₅H₁₃NO₃PS

MW 198.2

InChIKey JSOSSSCHBZSRLM-ORPGNJFHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -0.5154

PSA 133.78

MR 49.0302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.93146

PM7_Total_Energy_ev -2216.23587

PM7_Electronic_Energy_ev -11537.29776

PM7_Dipole_Debye 13.02188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.835

PM7_LUMO_Energy_ev 1.799

PM7_COSMO_Area_square_ang 197.03

PM7_COSMO_Volue_cubic_ang 215.16

PM7_Electron_Affinity_ev -1.799

PM7_Ionization_Energy_ev 3.835

PM7_Energy_Gap_ev 5.634

PM7_Global_Hardness_ev 2.817

PM7_Global_Softness_ev 0.35498757543485976

PM7_Chemical_Potential_ev -1.018

PM7_Electronigativity_ev 1.018

PM7_Back_Donation_Energy_ev -0.70425

PM7_Electrophilicity_ev 0.1839410720624778

OPENEYE_Name [(1~{R})-4-phosphonato-1-(sulfanylmethyl)butyl]ammonium

SMILES C(CC(CS)[NH3+])CP(=O)([O-])[O-]

Canonical_SMILES SC[C@@H](CCCP(=O)(O)O)[NH3+]

InChI 1/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/p-1/fC5H13NO3PS/h6H/q-1

InChI_3D 1S/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(7,8,9)/F:m/E:m/rA:24cCCCCCN+OO-O-PSHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;;;;s3d7s8s9;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s11;s6;/rC:;1,0,0;-1,0,0;3,0,0;2,0,0;2,-1,0;-2,-1,0;-2,1,0;-3,0,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3,-.5,0;3,.5,0;2,.5,0;1.5,-1,0;2.5,-1,0;4.25,-.433,0;2,-1.5,0;

Duplicates CHEMBL103306_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p7.sdf

Formula	C₅H₁₃NO₃PS
MW	198.2
InChIKey	JSOSSSCHBZSRLM-ORPGNJFHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-0.5154
PSA	133.78
MR	49.0302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.93146
PM7_Total_Energy_ev	-2216.23587
PM7_Electronic_Energy_ev	-11537.29776
PM7_Dipole_Debye	13.02188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.835
PM7_LUMO_Energy_ev	1.799
PM7_COSMO_Area_square_ang	197.03
PM7_COSMO_Volue_cubic_ang	215.16
PM7_Electron_Affinity_ev	-1.799
PM7_Ionization_Energy_ev	3.835
PM7_Energy_Gap_ev	5.634
PM7_Global_Hardness_ev	2.817
PM7_Global_Softness_ev	0.35498757543485976
PM7_Chemical_Potential_ev	-1.018
PM7_Electronigativity_ev	1.018
PM7_Back_Donation_Energy_ev	-0.70425
PM7_Electrophilicity_ev	0.1839410720624778
OPENEYE_Name	[(1~{R})-4-phosphonato-1-(sulfanylmethyl)butyl]ammonium
SMILES	C(CC(CS)[NH3+])CP(=O)([O-])[O-]
Canonical_SMILES	SC[C@@H](CCCP(=O)(O)O)[NH3+]
InChI	1/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/p-1/fC5H13NO3PS/h6H/q-1
InChI_3D	1S/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(7,8,9)/F:m/E:m/rA:24cCCCCCN+OO-O-PSHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;;;;s3d7s8s9;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s11;s6;/rC:;1,0,0;-1,0,0;3,0,0;2,0,0;2,-1,0;-2,-1,0;-2,1,0;-3,0,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3,-.5,0;3,.5,0;2,.5,0;1.5,-1,0;2.5,-1,0;4.25,-.433,0;2,-1.5,0;
Duplicates	CHEMBL103306_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p7.sdf