CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07674 (7155)

Formula C₄H₁₁O₃PS

MW 170.16

InChIKey PKUWKAXTAVNIJR-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 1.9268

PSA 80.59

MR 40.2418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.4012

PM7_Total_Energy_ev -1880.89078

PM7_Electronic_Energy_ev -8296.00625

PM7_Dipole_Debye 3.11259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 194.32

PM7_COSMO_Volue_cubic_ang 192.97

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.561171530015515

OPENEYE_Name diethoxy-hydroxy-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(O)OCC

Canonical_SMILES CCOP(=S)(OCC)O

InChI 1/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)/f/h5H

InChI_3D 1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:20nCCCCOOOPSHHHHHHHHHHH/rB:;s1;s2;;s3;s4;s5s6s7;d8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;5,1,0;0,1,0;4,1,0;2,0,0;1,1,0;3,1,0;2,1,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;2.433,-.25,0;

Duplicates DB07674

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07674.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07674.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07674.sdf

Formula	C₄H₁₁O₃PS
MW	170.16
InChIKey	PKUWKAXTAVNIJR-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	1.9268
PSA	80.59
MR	40.2418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.4012
PM7_Total_Energy_ev	-1880.89078
PM7_Electronic_Energy_ev	-8296.00625
PM7_Dipole_Debye	3.11259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	194.32
PM7_COSMO_Volue_cubic_ang	192.97
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.561171530015515
OPENEYE_Name	diethoxy-hydroxy-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(O)OCC
Canonical_SMILES	CCOP(=S)(OCC)O
InChI	1/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)/f/h5H
InChI_3D	1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:20nCCCCOOOPSHHHHHHHHHHH/rB:;s1;s2;;s3;s4;s5s6s7;d8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;5,1,0;0,1,0;4,1,0;2,0,0;1,1,0;3,1,0;2,1,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;2.433,-.25,0;
Duplicates	DB07674
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07674.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07674.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07674.sdf