CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38858 (12519)

Formula C₁₃H₂₁O₄PS

MW 304.34

InChIKey PWYIUEFFPNVCMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.7486

PSA 79.87

MR 79.5235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.56363

PM7_Total_Energy_ev -3416.4499

PM7_Electronic_Energy_ev -22736.29586

PM7_Dipole_Debye 5.21346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.213

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 340.44

PM7_COSMO_Volue_cubic_ang 366.48

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.213

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 2.774000542152345

OPENEYE_Name (4-methylsulfanylphenyl) dipropyl phosphate

SMILES c1cc(ccc1OP(=O)(OCCC)OCCC)SC

Canonical_SMILES CCCOP(=O)(Oc1ccc(cc1)SC)OCCC

InChI 1/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

InChI_3D 1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,12,13,5,6,14,16,17,15,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:40nCCCCCCCCCCCCCOOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;;s5;s12;s13;d14s15s16s17;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.25,0;-1.134,-5.7141,0;-.866,3.5104,0;3.4641,-3.75,0;-.634,-4.8481,0;2.5981,-3.25,0;-.134,-3.9821,0;1.366,-1.384,0;0,-1.75,0;1.7321,-2.75,0;.366,-3.116,0;.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-3.817,0;4.0801,-4.683,0;4.7631,-4.5,0;-.701,-5.9641,0;-1.567,-5.4641,0;-1.384,-6.1471,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.2141,-4.183,0;3.7141,-3.317,0;-1.067,-4.5981,0;-.201,-5.0981,0;2.3481,-3.683,0;2.8481,-2.817,0;-.567,-3.7321,0;.299,-4.2321,0;

Duplicates ChEBI38858

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38858.sdf

Formula	C₁₃H₂₁O₄PS
MW	304.34
InChIKey	PWYIUEFFPNVCMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.7486
PSA	79.87
MR	79.5235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.56363
PM7_Total_Energy_ev	-3416.4499
PM7_Electronic_Energy_ev	-22736.29586
PM7_Dipole_Debye	5.21346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.213
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	340.44
PM7_COSMO_Volue_cubic_ang	366.48
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.213
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	2.774000542152345
OPENEYE_Name	(4-methylsulfanylphenyl) dipropyl phosphate
SMILES	c1cc(ccc1OP(=O)(OCCC)OCCC)SC
Canonical_SMILES	CCCOP(=O)(Oc1ccc(cc1)SC)OCCC
InChI	1/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChI_3D	1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,12,13,5,6,14,16,17,15,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:40nCCCCCCCCCCCCCOOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;;s5;s12;s13;d14s15s16s17;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.25,0;-1.134,-5.7141,0;-.866,3.5104,0;3.4641,-3.75,0;-.634,-4.8481,0;2.5981,-3.25,0;-.134,-3.9821,0;1.366,-1.384,0;0,-1.75,0;1.7321,-2.75,0;.366,-3.116,0;.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-3.817,0;4.0801,-4.683,0;4.7631,-4.5,0;-.701,-5.9641,0;-1.567,-5.4641,0;-1.384,-6.1471,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.2141,-4.183,0;3.7141,-3.317,0;-1.067,-4.5981,0;-.201,-5.0981,0;2.3481,-3.683,0;2.8481,-2.817,0;-.567,-3.7321,0;.299,-4.2321,0;
Duplicates	ChEBI38858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38858.sdf