CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04687 (5008)

Formula C₂H₇O₃PS

MW 142.11

InChIKey WWJJVKAEQGGYHJ-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

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 -0.76

logP 1.1466

PSA 80.59

MR 30.6278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.10306

PM7_Total_Energy_ev -1580.70938

PM7_Electronic_Energy_ev -5770.05666

PM7_Dipole_Debye 2.92133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 154.82

PM7_COSMO_Volue_cubic_ang 149.92

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.640588495575221

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

SMILES COP(=S)(O)OC

Canonical_SMILES COP(=S)(OC)O

InChI 1/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)/f/h3H

InChI_3D 1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(4,5)/F:m/E:m/rA:14nCCOOOPSHHHHHHH/rB:;;s1;s2;s3s4s5;d6;s1;s1;s1;s2;s2;s2;s3;/rC:;0,4,0;1,2,0;0,1,0;0,3,0;0,2,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;0,4.5,0;.5,4,0;1.25,2.433,0;

Duplicates DB04687

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04687.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04687.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04687.sdf

Formula	C₂H₇O₃PS
MW	142.11
InChIKey	WWJJVKAEQGGYHJ-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
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	-0.76
logP	1.1466
PSA	80.59
MR	30.6278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.10306
PM7_Total_Energy_ev	-1580.70938
PM7_Electronic_Energy_ev	-5770.05666
PM7_Dipole_Debye	2.92133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	154.82
PM7_COSMO_Volue_cubic_ang	149.92
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.640588495575221
OPENEYE_Name	hydroxy-dimethoxy-thioxo-$l^{5}-phosphane
SMILES	COP(=S)(O)OC
Canonical_SMILES	COP(=S)(OC)O
InChI	1/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)/f/h3H
InChI_3D	1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(4,5)/F:m/E:m/rA:14nCCOOOPSHHHHHHH/rB:;;s1;s2;s3s4s5;d6;s1;s1;s1;s2;s2;s2;s3;/rC:;0,4,0;1,2,0;0,1,0;0,3,0;0,2,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;0,4.5,0;.5,4,0;1.25,2.433,0;
Duplicates	DB04687
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04687.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04687.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04687.sdf