CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00772_s0 (870)

Formula C₁₀H₁₉O₆PS₂

MW 330.35

InChIKey JXSJBGJIGXNWCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.7724

PSA 138.26

MR 78.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.52537

PM7_Total_Energy_ev -3787.82192

PM7_Electronic_Energy_ev -25081.71231

PM7_Dipole_Debye 4.99703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 326.76

PM7_COSMO_Volue_cubic_ang 374.86

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.213181187790312

OPENEYE_Name diethyl (2~{S})-2-dimethoxyphosphinothioylsulfanylbutanedioate

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

Canonical_SMILES CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC

InChI 1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

InChI_3D 1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1

AuxInfo 1/0/N:3,4,5,6,8,9,7,10,1,2,11,12,15,16,13,14,17,18,19/E:(3,4)(13,14)/rA:38cCCCCCCCCCCOOOOOOPSSHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s2s7;d1;d2;s1s8;s2s9;s5;s6;s15s16;d17;s10s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-3.5,-4.3301,0;-4.4641,.2679,0;-1.7321,1,0;-.5,-.866,0;0,1.7321,0;-3,-3.4641,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-.5,.866,0;-2.5,-2.5981,0;-3.5981,-.2321,0;-2.2321,.134,0;-2.7321,-.7321,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-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;.433,1.4821,0;-.433,1.9821,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-.567,-1.9821,0;

Duplicates DB00772_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00772_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00772_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00772_s0.sdf

Formula	C₁₀H₁₉O₆PS₂
MW	330.35
InChIKey	JXSJBGJIGXNWCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.7724
PSA	138.26
MR	78.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.52537
PM7_Total_Energy_ev	-3787.82192
PM7_Electronic_Energy_ev	-25081.71231
PM7_Dipole_Debye	4.99703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	326.76
PM7_COSMO_Volue_cubic_ang	374.86
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.213181187790312
OPENEYE_Name	diethyl (2~{S})-2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILES	C(=O)(CC(C(=O)OCC)SP(=S)(OC)OC)OCC
Canonical_SMILES	CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC
InChI	1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
InChI_3D	1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1
AuxInfo	1/0/N:3,4,5,6,8,9,7,10,1,2,11,12,15,16,13,14,17,18,19/E:(3,4)(13,14)/rA:38cCCCCCCCCCCOOOOOOPSSHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s2s7;d1;d2;s1s8;s2s9;s5;s6;s15s16;d17;s10s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-3.5,-4.3301,0;-4.4641,.2679,0;-1.7321,1,0;-.5,-.866,0;0,1.7321,0;-3,-3.4641,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-.5,.866,0;-2.5,-2.5981,0;-3.5981,-.2321,0;-2.2321,.134,0;-2.7321,-.7321,0;-3.2321,-1.5981,0;-1.866,-1.2321,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-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;.433,1.4821,0;-.433,1.9821,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-.567,-1.9821,0;
Duplicates	DB00772_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00772_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00772_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00772_s0.sdf