CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38590_s0 (12401)

Formula C₆H₁₁Cl₄O₃PS

MW 336

InChIKey XFDJMIHUAHSGKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.8862

PSA 69.59

MR 69.001

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.07594

PM7_Total_Energy_ev -3193.92949

PM7_Electronic_Energy_ev -18211.14734

PM7_Dipole_Debye 4.27368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 284.88

PM7_COSMO_Volue_cubic_ang 334.3

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 3.5695767940113576

OPENEYE_Name diethoxy-[(1~{R})-1,2,2,2-tetrachloroethoxy]-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl

Canonical_SMILES CCOP(=S)(O[C@@H](C(Cl)(Cl)Cl)Cl)OCC

InChI 1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3

InChI_3D 1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3/t5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,12,13,14,15,7,8,9,10,11/E:(1,2)(3,4)(8,9,10)(11,12)/rA:26cCCCCCCOOOPSClClClClHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s5;s7s8s9;d10;s5;s6;s6;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;-3,3,0;0,1,0;-2,3,0;2,3,0;3,3,0;0,2,0;-1,3,0;1,3,0;0,3,0;0,4,0;2,2,0;3,4,0;3,2,0;4,3,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;2,3.5,0;

Duplicates ChEBI38590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38590_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38590_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38590_s0.sdf

Formula	C₆H₁₁Cl₄O₃PS
MW	336
InChIKey	XFDJMIHUAHSGKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.8862
PSA	69.59
MR	69.001
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.07594
PM7_Total_Energy_ev	-3193.92949
PM7_Electronic_Energy_ev	-18211.14734
PM7_Dipole_Debye	4.27368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	284.88
PM7_COSMO_Volue_cubic_ang	334.3
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	3.5695767940113576
OPENEYE_Name	diethoxy-[(1~{R})-1,2,2,2-tetrachloroethoxy]-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl
Canonical_SMILES	CCOP(=S)(O[C@@H](C(Cl)(Cl)Cl)Cl)OCC
InChI	1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3
InChI_3D	1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3/t5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,12,13,14,15,7,8,9,10,11/E:(1,2)(3,4)(8,9,10)(11,12)/rA:26cCCCCCCOOOPSClClClClHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s5;s7s8s9;d10;s5;s6;s6;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;-3,3,0;0,1,0;-2,3,0;2,3,0;3,3,0;0,2,0;-1,3,0;1,3,0;0,3,0;0,4,0;2,2,0;3,4,0;3,2,0;4,3,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;2,3.5,0;
Duplicates	ChEBI38590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38590_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38590_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38590_s0.sdf