CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04015_p0 (4312)

Formula C₄H₁₂NO₂PS

MW 169.18

InChIKey CZRBNMUARBZMHQ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.1916

PSA 112.09

MR 41.8037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.132

PM7_Total_Energy_ev -1783.73653

PM7_Electronic_Energy_ev -8042.59182

PM7_Dipole_Debye 1.68517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 190.22

PM7_COSMO_Volue_cubic_ang 197.93

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.2318980056811455

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

SMILES CSCCC(N)P(=O)O

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

InChI 1/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(6,7)/F:1,2,3,4,5,7,6,8,9/CRV:8.5/rA:21cCCCCNOOPSHHHHHHHHHHHH/rB:;s2;s2;s4;;;s4d6s7;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;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;.433,6.25,0;-.5,5,0;

Duplicates DB04015_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p0.sdf

Formula	C₄H₁₂NO₂PS
MW	169.18
InChIKey	CZRBNMUARBZMHQ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.1916
PSA	112.09
MR	41.8037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.132
PM7_Total_Energy_ev	-1783.73653
PM7_Electronic_Energy_ev	-8042.59182
PM7_Dipole_Debye	1.68517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	190.22
PM7_COSMO_Volue_cubic_ang	197.93
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.2318980056811455
OPENEYE_Name	[(1~{R})-1-amino-3-methylsulfanyl-propyl]phosphinic acid
SMILES	CSCCC(N)P(=O)O
Canonical_SMILES	CSCC[C@@H]([P@H](=O)O)N
InChI	1/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(6,7)/F:1,2,3,4,5,7,6,8,9/CRV:8.5/rA:21cCCCCNOOPSHHHHHHHHHHHH/rB:;s2;s2;s4;;;s4d6s7;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;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;.433,6.25,0;-.5,5,0;
Duplicates	DB04015_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p0.sdf