CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103306_s0_p0 (3412)

Formula C₅H₁₄NO₃PS

MW 199.2

InChIKey JSOSSSCHBZSRLM-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.9017

PSA 132.16

MR 47.7725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.91827

PM7_Total_Energy_ev -2230.48841

PM7_Electronic_Energy_ev -10947.20134

PM7_Dipole_Debye 1.1392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 223.77

PM7_COSMO_Volue_cubic_ang 231.94

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.652359117475161

OPENEYE_Name [(4~{R})-4-amino-5-sulfanyl-pentyl]phosphonic acid

SMILES C(CC(CS)N)CP(=O)(O)O

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

InChI 1/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/f/h7-8H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(7,8,9)/F:1,2,3,4,5,6,8,9,7,10,11/E:(7,8)/rA:25cCCCCCNOOOPSHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;;;;s3d7s8s9;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;s11;/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;1.567,1.25,0;2.433,1.25,0;-2.433,1.25,0;-3.25,-.433,0;4.25,.433,0;

Duplicates CHEMBL103306_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p0.sdf

Formula	C₅H₁₄NO₃PS
MW	199.2
InChIKey	JSOSSSCHBZSRLM-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.9017
PSA	132.16
MR	47.7725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.91827
PM7_Total_Energy_ev	-2230.48841
PM7_Electronic_Energy_ev	-10947.20134
PM7_Dipole_Debye	1.1392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	223.77
PM7_COSMO_Volue_cubic_ang	231.94
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.652359117475161
OPENEYE_Name	[(4~{R})-4-amino-5-sulfanyl-pentyl]phosphonic acid
SMILES	C(CC(CS)N)CP(=O)(O)O
Canonical_SMILES	SC[C@@H](CCCP(=O)(O)O)N
InChI	1/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C5H14NO3PS/c6-5(4-11)2-1-3-10(7,8)9/h5,11H,1-4,6H2,(H2,7,8,9)/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(7,8,9)/F:1,2,3,4,5,6,8,9,7,10,11/E:(7,8)/rA:25cCCCCCNOOOPSHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;;;;s3d7s8s9;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;s11;/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;1.567,1.25,0;2.433,1.25,0;-2.433,1.25,0;-3.25,-.433,0;4.25,.433,0;
Duplicates	CHEMBL103306_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103306_s0_p0.sdf