CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38960 (12569)

Formula C₉H₂₁O₂PS₃

MW 288.42

InChIKey XLNZEKHULJKQBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.1569

PSA 110.96

MR 78.335

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.78909

PM7_Total_Energy_ev -2688.10419

PM7_Electronic_Energy_ev -17186.78316

PM7_Dipole_Debye 5.83941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 306.59

PM7_COSMO_Volue_cubic_ang 356.63

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.838751468147581

OPENEYE_Name ~{tert}-butylsulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(OCC)SCSC(C)(C)C

Canonical_SMILES CCOP(=S)(SCSC(C)(C)C)OCC

InChI 1/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

InChI_3D 1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5)(6,7)(10,11)/rA:36nCCCCCCCCCOOPSSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s3s4s5;s6;s7;s10s11;d12;s8s9;s8s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;3,3,0;-5,3,0;-4,4,0;-4,2,0;0,1,0;2,3,0;-2,3,0;-4,3,0;0,2,0;1,3,0;0,3,0;0,4,0;-3,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,3.5,0;3,2.5,0;3.5,3,0;-5,3.5,0;-5,2.5,0;-5.5,3,0;-4.5,4,0;-3.5,4,0;-4,4.5,0;-3.5,2,0;-4.5,2,0;-4,1.5,0;-.5,1,0;.5,1,0;2,2.5,0;2,3.5,0;-2,3.5,0;-2,2.5,0;

Duplicates ChEBI38960

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38960.sdf

Formula	C₉H₂₁O₂PS₃
MW	288.42
InChIKey	XLNZEKHULJKQBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.1569
PSA	110.96
MR	78.335
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.78909
PM7_Total_Energy_ev	-2688.10419
PM7_Electronic_Energy_ev	-17186.78316
PM7_Dipole_Debye	5.83941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	306.59
PM7_COSMO_Volue_cubic_ang	356.63
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.838751468147581
OPENEYE_Name	~{tert}-butylsulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)SCSC(C)(C)C
Canonical_SMILES	CCOP(=S)(SCSC(C)(C)C)OCC
InChI	1/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
InChI_3D	1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5)(6,7)(10,11)/rA:36nCCCCCCCCCOOPSSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s3s4s5;s6;s7;s10s11;d12;s8s9;s8s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;3,3,0;-5,3,0;-4,4,0;-4,2,0;0,1,0;2,3,0;-2,3,0;-4,3,0;0,2,0;1,3,0;0,3,0;0,4,0;-3,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,3.5,0;3,2.5,0;3.5,3,0;-5,3.5,0;-5,2.5,0;-5.5,3,0;-4.5,4,0;-3.5,4,0;-4,4.5,0;-3.5,2,0;-4.5,2,0;-4,1.5,0;-.5,1,0;.5,1,0;2,2.5,0;2,3.5,0;-2,3.5,0;-2,2.5,0;
Duplicates	ChEBI38960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38960.sdf