CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04702_s0 (5027)

Formula C₁₀H₂₀O₆P₂S

MW 330.27

InChIKey AKIXWSDUEPPMKM-YMKVGHJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.622

PSA 148.98

MR 78.7244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.15981

PM7_Total_Energy_ev -3803.34289

PM7_Electronic_Energy_ev -24380.83885

PM7_Dipole_Debye 4.21449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 313.64

PM7_COSMO_Volue_cubic_ang 371.85

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.3502281026726646

OPENEYE_Name [(2~{E})-3,7-dimethylocta-2,6-dienyl]sulfanyl-phosphonooxy-phosphinic acid

SMILES C(=C(C)C)CCC(=CCSP(=O)(O)OP(=O)(O)O)C

Canonical_SMILES C/C(=CCS[P@@](=O)(OP(=O)(O)O)O)/CCC=C(C)C

InChI 1/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H

InChI_3D 1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+

AuxInfo 1/1/N:5,6,7,8,1,10,2,9,3,4,11,13,14,12,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:5,6,7,8,1,10,2,9,3,4,13,14,11,15,12,16,17,18,19/E:(1,2)(11,12)/rA:39cCCCCCCCCCCOOOOOOPPSHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;;;;;;;d11s13s14s16;d12s15s16;s9s18;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,.4641,0;3,3.4641,0;3,1.4641,0;1,1.4641,0;2,4.4641,0;2,2.4641,0;2,1.4641,0;2,3.4641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;3.25,1.0311,0;.75,1.8971,0;2.433,4.7141,0;

Duplicates DB04702_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04702_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04702_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04702_s0.sdf

Formula	C₁₀H₂₀O₆P₂S
MW	330.27
InChIKey	AKIXWSDUEPPMKM-YMKVGHJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.622
PSA	148.98
MR	78.7244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.15981
PM7_Total_Energy_ev	-3803.34289
PM7_Electronic_Energy_ev	-24380.83885
PM7_Dipole_Debye	4.21449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	313.64
PM7_COSMO_Volue_cubic_ang	371.85
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.3502281026726646
OPENEYE_Name	[(2~{E})-3,7-dimethylocta-2,6-dienyl]sulfanyl-phosphonooxy-phosphinic acid
SMILES	C(=C(C)C)CCC(=CCSP(=O)(O)OP(=O)(O)O)C
Canonical_SMILES	C/C(=CCS[P@@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
InChI	1/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H
InChI_3D	1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
AuxInfo	1/1/N:5,6,7,8,1,10,2,9,3,4,11,13,14,12,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:5,6,7,8,1,10,2,9,3,4,13,14,11,15,12,16,17,18,19/E:(1,2)(11,12)/rA:39cCCCCCCCCCCOOOOOOPPSHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;;;;;;;d11s13s14s16;d12s15s16;s9s18;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,.4641,0;3,3.4641,0;3,1.4641,0;1,1.4641,0;2,4.4641,0;2,2.4641,0;2,1.4641,0;2,3.4641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;3.25,1.0311,0;.75,1.8971,0;2.433,4.7141,0;
Duplicates	DB04702_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04702_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04702_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04702_s0.sdf