CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189747_s0 (103894)

Formula C₆H₁₁O₆PS₂

MW 274.24

InChIKey NIUNKPWHNGMQRE-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.8154

PSA 160.26

MR 59.8286

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.18738

PM7_Total_Energy_ev -3188.5721

PM7_Electronic_Energy_ev -17548.47289

PM7_Dipole_Debye 4.23064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 249.49

PM7_COSMO_Volue_cubic_ang 288.05

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 3.429548107675906

OPENEYE_Name (2~{S})-2-dimethoxyphosphinothioylsulfanylbutanedioic acid

SMILES C(=O)(CC(C(=O)O)SP(=S)(OC)OC)O

Canonical_SMILES COP(=S)(S[C@H](C(=O)O)CC(=O)O)OC

InChI 1/C6H11O6PS2/c1-11-13(14,12-2)15-4(6(9)10)3-5(7)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H11O6PS2/c1-11-13(14,12-2)15-4(6(9)10)3-5(7)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10,11,12,13,14,15/E:(1,2)(7,8)(9,10)(11,12)/F:3,4,5,6,1,2,9,7,10,8,11,12,13,14,15/E:(1,2)(11,12)/rA:26cCCCCCCOOOOOOPSSHHHHHHHHHHH/rB:;;;s1;s2s5;d1;d2;s1;s2;s3;s4;s11s12;d13;s6s13;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;s10;/rC:;-1.5,-2.5981,0;-4.4641,.2679,0;-1.7321,1,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-3.5981,-.2321,0;-2.2321,.134,0;-2.7321,-.7321,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-2.1651,1.25,0;-1.299,.75,0;-1.4821,1.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;

Duplicates ChEBI189747_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189747_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189747_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189747_s0.sdf

Formula	C₆H₁₁O₆PS₂
MW	274.24
InChIKey	NIUNKPWHNGMQRE-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.8154
PSA	160.26
MR	59.8286
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.18738
PM7_Total_Energy_ev	-3188.5721
PM7_Electronic_Energy_ev	-17548.47289
PM7_Dipole_Debye	4.23064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	249.49
PM7_COSMO_Volue_cubic_ang	288.05
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	3.429548107675906
OPENEYE_Name	(2~{S})-2-dimethoxyphosphinothioylsulfanylbutanedioic acid
SMILES	C(=O)(CC(C(=O)O)SP(=S)(OC)OC)O
Canonical_SMILES	COP(=S)(S[C@H](C(=O)O)CC(=O)O)OC
InChI	1/C6H11O6PS2/c1-11-13(14,12-2)15-4(6(9)10)3-5(7)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H11O6PS2/c1-11-13(14,12-2)15-4(6(9)10)3-5(7)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10,11,12,13,14,15/E:(1,2)(7,8)(9,10)(11,12)/F:3,4,5,6,1,2,9,7,10,8,11,12,13,14,15/E:(1,2)(11,12)/rA:26cCCCCCCOOOOOOPSSHHHHHHHHHHH/rB:;;;s1;s2s5;d1;d2;s1;s2;s3;s4;s11s12;d13;s6s13;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;s10;/rC:;-1.5,-2.5981,0;-4.4641,.2679,0;-1.7321,1,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-3.5981,-.2321,0;-2.2321,.134,0;-2.7321,-.7321,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-2.1651,1.25,0;-1.299,.75,0;-1.4821,1.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;
Duplicates	ChEBI189747_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189747_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189747_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189747_s0.sdf