CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02151_p7 (2414)

Formula C₄H₁₁NO₃PS

MW 184.17

InChIKey XKCSXHUCPYVQIW-WYXLSQTBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -0.5148

PSA 120.28

MR 43.8852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.48508

PM7_Total_Energy_ev -2066.42251

PM7_Electronic_Energy_ev -9538.03902

PM7_Dipole_Debye 14.63385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.866

PM7_LUMO_Energy_ev 2.531

PM7_COSMO_Area_square_ang 191.42

PM7_COSMO_Volue_cubic_ang 204.31

PM7_Electron_Affinity_ev -2.531

PM7_Ionization_Energy_ev 3.866

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -0.6675

PM7_Electronigativity_ev 0.6675

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 0.06965081288103799

OPENEYE_Name [(1~{R})-3-methylsulfanyl-1-phosphonato-propyl]ammonium

SMILES CSCCC([NH3+])P(=O)([O-])[O-]

Canonical_SMILES CSCC[C@@H](P(=O)(O)O)[NH3+]

InChI 1/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/p-1/fC4H11NO3PS/h5H/q-1

InChI_3D 1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/p+1/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:21cCCCCN+OO-O-PSHHHHHHHHHHH/rB:;s2;s2;s4;;;;s4d6s7s8;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;0,3,0;0,2,0;0,4,0;-1,4,0;-1,5,0;1,5,0;0,6,0;0,5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;.5,2,0;-.5,2,0;.5,4,0;-1,3.5,0;-1,4.5,0;-1.5,4,0;

Duplicates DB02151_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p7.sdf

Formula	C₄H₁₁NO₃PS
MW	184.17
InChIKey	XKCSXHUCPYVQIW-WYXLSQTBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-0.5148
PSA	120.28
MR	43.8852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.48508
PM7_Total_Energy_ev	-2066.42251
PM7_Electronic_Energy_ev	-9538.03902
PM7_Dipole_Debye	14.63385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.866
PM7_LUMO_Energy_ev	2.531
PM7_COSMO_Area_square_ang	191.42
PM7_COSMO_Volue_cubic_ang	204.31
PM7_Electron_Affinity_ev	-2.531
PM7_Ionization_Energy_ev	3.866
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-0.6675
PM7_Electronigativity_ev	0.6675
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	0.06965081288103799
OPENEYE_Name	[(1~{R})-3-methylsulfanyl-1-phosphonato-propyl]ammonium
SMILES	CSCCC([NH3+])P(=O)([O-])[O-]
Canonical_SMILES	CSCC[C@@H](P(=O)(O)O)[NH3+]
InChI	1/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/p-1/fC4H11NO3PS/h5H/q-1
InChI_3D	1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/p+1/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:21cCCCCN+OO-O-PSHHHHHHHHHHH/rB:;s2;s2;s4;;;;s4d6s7s8;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;0,3,0;0,2,0;0,4,0;-1,4,0;-1,5,0;1,5,0;0,6,0;0,5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;.5,2,0;-.5,2,0;.5,4,0;-1,3.5,0;-1,4.5,0;-1.5,4,0;
Duplicates	DB02151_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p7.sdf