CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38588_s0 (12399)

Formula C₁₀H₂₃O₂PS₂

MW 270.38

InChIKey KXRPCFINVWWFHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.1944

PSA 86.71

MR 75.1145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.52927

PM7_Total_Energy_ev -2661.19998

PM7_Electronic_Energy_ev -17278.17068

PM7_Dipole_Debye 2.42367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 294.28

PM7_COSMO_Volue_cubic_ang 341.85

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.6648852158228635

OPENEYE_Name (2~{S})-2-[ethoxy-[(1~{S})-1-methylpropyl]sulfanyl-phosphoryl]sulfanylbutane

SMILES CCC(C)SP(=O)(OCC)SC(C)CC

Canonical_SMILES CCO[P@@](=O)(S[C@H](CC)C)S[C@H](CC)C

InChI 1/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3

InChI_3D 1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(4,5)(6,7)(9,10)(14,15)/rA:38cCCCCCCCCCCOOPSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4s6;s5s7;;s8;d11s12;s9s13;s10s13;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;4,-4,0;2,-5,0;2,1,0;4,-1,0;1,0,0;4,-3,0;2,-4,0;2,0,0;4,-2,0;1,-2,0;2,-3,0;2,-2,0;2,-1,0;3,-2,0;0,-.5,0;0,.5,0;-.5,0,0;3.5,-4,0;4.5,-4,0;4,-4.5,0;1.5,-5,0;2.5,-5,0;2,-5.5,0;1.5,1,0;2.5,1,0;2,1.5,0;4.5,-1,0;3.5,-1,0;4,-.5,0;1,.5,0;1,-.5,0;4.5,-3,0;3.5,-3,0;2.5,-4,0;1.5,-4,0;2.5,0,0;4.5,-2,0;

Duplicates ChEBI38588_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38588_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38588_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38588_s0.sdf

Formula	C₁₀H₂₃O₂PS₂
MW	270.38
InChIKey	KXRPCFINVWWFHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.1944
PSA	86.71
MR	75.1145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.52927
PM7_Total_Energy_ev	-2661.19998
PM7_Electronic_Energy_ev	-17278.17068
PM7_Dipole_Debye	2.42367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	294.28
PM7_COSMO_Volue_cubic_ang	341.85
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.6648852158228635
OPENEYE_Name	(2~{S})-2-[ethoxy-[(1~{S})-1-methylpropyl]sulfanyl-phosphoryl]sulfanylbutane
SMILES	CCC(C)SP(=O)(OCC)SC(C)CC
Canonical_SMILES	CCO[P@@](=O)(S[C@H](CC)C)S[C@H](CC)C
InChI	1/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3
InChI_3D	1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(4,5)(6,7)(9,10)(14,15)/rA:38cCCCCCCCCCCOOPSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4s6;s5s7;;s8;d11s12;s9s13;s10s13;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;4,-4,0;2,-5,0;2,1,0;4,-1,0;1,0,0;4,-3,0;2,-4,0;2,0,0;4,-2,0;1,-2,0;2,-3,0;2,-2,0;2,-1,0;3,-2,0;0,-.5,0;0,.5,0;-.5,0,0;3.5,-4,0;4.5,-4,0;4,-4.5,0;1.5,-5,0;2.5,-5,0;2,-5.5,0;1.5,1,0;2.5,1,0;2,1.5,0;4.5,-1,0;3.5,-1,0;4,-.5,0;1,.5,0;1,-.5,0;4.5,-3,0;3.5,-3,0;2.5,-4,0;1.5,-4,0;2.5,0,0;4.5,-2,0;
Duplicates	ChEBI38588_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38588_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38588_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38588_s0.sdf