CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04015_p7 (4313)

Formula C₄H₁₂NO₂PS

MW 169.18

InChIKey CZRBNMUARBZMHQ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP -0.2255

PSA 113.71

MR 43.0614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.87042

PM7_Total_Energy_ev -1782.69173

PM7_Electronic_Energy_ev -8152.19385

PM7_Dipole_Debye 7.48355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 187.7

PM7_COSMO_Volue_cubic_ang 195.93

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.339958400739542

OPENEYE_Name [(1~{R})-1-azaniumyl-3-methylsulfanyl-propyl]phosphinate

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

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

InChI 1/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(6,7)/F:m/E:m/CRV:8.5/rA:21cCCCCN+OO-PSHHHHHHHHHHHH/rB:;s2;s2;s4;;;s4d6s7;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s5;/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;-1,3.5,0;-1,4.5,0;-.5,5,0;-1.5,4,0;

Duplicates DB04015_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p7.sdf

Formula	C₄H₁₂NO₂PS
MW	169.18
InChIKey	CZRBNMUARBZMHQ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	-0.2255
PSA	113.71
MR	43.0614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.87042
PM7_Total_Energy_ev	-1782.69173
PM7_Electronic_Energy_ev	-8152.19385
PM7_Dipole_Debye	7.48355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	187.7
PM7_COSMO_Volue_cubic_ang	195.93
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.339958400739542
OPENEYE_Name	[(1~{R})-1-azaniumyl-3-methylsulfanyl-propyl]phosphinate
SMILES	CSCCC([NH3+])P(=O)[O-]
Canonical_SMILES	CSCC[C@H]([NH3+])[P@H](=O)O
InChI	1/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/p+1/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(6,7)/F:m/E:m/CRV:8.5/rA:21cCCCCN+OO-PSHHHHHHHHHHHH/rB:;s2;s2;s4;;;s4d6s7;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s5;/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;-1,3.5,0;-1,4.5,0;-.5,5,0;-1.5,4,0;
Duplicates	DB04015_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04015_p7.sdf