CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34760_s0 (11233)

Formula C₁₁H₁₇O₄PS₂

MW 308.35

InChIKey XDNBJTQLKCIJBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 4.6166

PSA 105.87

MR 77.5005

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.12915

PM7_Total_Energy_ev -3292.57616

PM7_Electronic_Energy_ev -20686.42373

PM7_Dipole_Debye 5.65233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 320.33

PM7_COSMO_Volue_cubic_ang 348.1

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.0542604800540905

OPENEYE_Name diethoxy-[4-[(~{S})-methylsulfinyl]phenoxy]-thioxo-$l^{5}-phosphane

SMILES c1cc(ccc1OP(=S)(OCC)OCC)S(=O)C

Canonical_SMILES CCOP(=S)(Oc1ccc(cc1)[S@@](=O)C)OCC

InChI 1/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3

InChI_3D 1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,5,6,12,14,15,13,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(13,14)/rA:35cCCCCCCCCCCCOOOOPSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;;s5;s10;s11;s13s14s15;d16;s6s9d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.634,-4.8481,0;3.4641,-3.75,0;-.866,3.5104,0;-.134,-3.9821,0;2.5981,-3.25,0;.866,3.5104,0;0,-1.75,0;.366,-3.116,0;1.7321,-2.75,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.067,-4.5981,0;-.201,-5.0981,0;-.884,-5.2811,0;3.7141,-3.317,0;3.2141,-4.183,0;3.8971,-4,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.299,-4.2321,0;-.567,-3.7321,0;2.3481,-3.683,0;2.8481,-2.817,0;

Duplicates ChEBI34760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34760_s0.sdf

Formula	C₁₁H₁₇O₄PS₂
MW	308.35
InChIKey	XDNBJTQLKCIJBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	4.6166
PSA	105.87
MR	77.5005
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.12915
PM7_Total_Energy_ev	-3292.57616
PM7_Electronic_Energy_ev	-20686.42373
PM7_Dipole_Debye	5.65233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	320.33
PM7_COSMO_Volue_cubic_ang	348.1
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.0542604800540905
OPENEYE_Name	diethoxy-[4-[(~{S})-methylsulfinyl]phenoxy]-thioxo-$l^{5}-phosphane
SMILES	c1cc(ccc1OP(=S)(OCC)OCC)S(=O)C
Canonical_SMILES	CCOP(=S)(Oc1ccc(cc1)[S@@](=O)C)OCC
InChI	1/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
InChI_3D	1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,5,6,12,14,15,13,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(13,14)/rA:35cCCCCCCCCCCCOOOOPSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;;s5;s10;s11;s13s14s15;d16;s6s9d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.634,-4.8481,0;3.4641,-3.75,0;-.866,3.5104,0;-.134,-3.9821,0;2.5981,-3.25,0;.866,3.5104,0;0,-1.75,0;.366,-3.116,0;1.7321,-2.75,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.067,-4.5981,0;-.201,-5.0981,0;-.884,-5.2811,0;3.7141,-3.317,0;3.2141,-4.183,0;3.8971,-4,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.299,-4.2321,0;-.567,-3.7321,0;2.3481,-3.683,0;2.8481,-2.817,0;
Duplicates	ChEBI34760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34760_s0.sdf