CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02151_p0 (2413)

Formula C₄H₁₂NO₃PS

MW 185.18

InChIKey XKCSXHUCPYVQIW-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 0.9023

PSA 118.66

MR 42.6275

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.63855

PM7_Total_Energy_ev -2080.03016

PM7_Electronic_Energy_ev -9670.90868

PM7_Dipole_Debye 2.52109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 199

PM7_COSMO_Volue_cubic_ang 210.28

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.248257096699746

OPENEYE_Name [(1~{R})-1-amino-3-methylsulfanyl-propyl]phosphonic acid

SMILES CSCCC(N)P(=O)(O)O

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

InChI 1/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/f/h6-7H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(6,7,8)/F:1,2,3,4,5,7,8,6,9,10/E:(6,7)/rA:22cCCCCNOOOPSHHHHHHHHHHHH/rB:;s2;s2;s4;;;;s4d6s7s8;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s7;s8;/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;-1.25,3.567,0;-1.25,4.433,0;1.25,5.433,0;-.433,6.25,0;

Duplicates DB02151_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p0.sdf

Formula	C₄H₁₂NO₃PS
MW	185.18
InChIKey	XKCSXHUCPYVQIW-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	0.9023
PSA	118.66
MR	42.6275
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.63855
PM7_Total_Energy_ev	-2080.03016
PM7_Electronic_Energy_ev	-9670.90868
PM7_Dipole_Debye	2.52109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	199
PM7_COSMO_Volue_cubic_ang	210.28
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.248257096699746
OPENEYE_Name	[(1~{R})-1-amino-3-methylsulfanyl-propyl]phosphonic acid
SMILES	CSCCC(N)P(=O)(O)O
Canonical_SMILES	CSCC[C@@H](P(=O)(O)O)N
InChI	1/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(6,7,8)/F:1,2,3,4,5,7,8,6,9,10/E:(6,7)/rA:22cCCCCNOOOPSHHHHHHHHHHHH/rB:;s2;s2;s4;;;;s4d6s7s8;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s7;s8;/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;-1.25,3.567,0;-1.25,4.433,0;1.25,5.433,0;-.433,6.25,0;
Duplicates	DB02151_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02151_p0.sdf