CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07890 (7396)

Formula C₁₀H₁₃O₄PS

MW 260.24

InChIKey GHNIEXOPSISMGX-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.5658

PSA 112.87

MR 65.1201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.38978

PM7_Total_Energy_ev -2939.48704

PM7_Electronic_Energy_ev -15930.74994

PM7_Dipole_Debye 5.06281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 274.52

PM7_COSMO_Volue_cubic_ang 291.49

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.559917168863779

OPENEYE_Name [(~{E})-4-(2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid

SMILES c1ccc(c(c1)O)SCCC=CP(=O)(O)O

Canonical_SMILES Oc1ccccc1SCC/C=C/P(=O)(O)O

InChI 1/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

AuxInfo 1/1/N:1,2,7,9,3,4,8,10,5,6,12,11,13,14,15,16/E:(12,13,14)/F:1,2,7,9,3,4,8,10,5,6,12,13,14,11,15,16/E:(12,13)/rA:29nCCCCCCCCCCOOOOPSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s9;;s5;;;s8d11s13s14;s6s10;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-2.5981,5.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.9641,5.1444,0;1.735,2.0001,0;-2.9641,6.8764,0;-4.3301,6.5104,0;-3.4641,6.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0311,4.2604,0;-2.1651,5.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;-3.2141,7.3094,0;-4.7631,6.2604,0;

Duplicates DB07890

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07890.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07890.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07890.sdf

Formula	C₁₀H₁₃O₄PS
MW	260.24
InChIKey	GHNIEXOPSISMGX-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.5658
PSA	112.87
MR	65.1201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.38978
PM7_Total_Energy_ev	-2939.48704
PM7_Electronic_Energy_ev	-15930.74994
PM7_Dipole_Debye	5.06281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	274.52
PM7_COSMO_Volue_cubic_ang	291.49
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.559917168863779
OPENEYE_Name	[(~{E})-4-(2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid
SMILES	c1ccc(c(c1)O)SCCC=CP(=O)(O)O
Canonical_SMILES	Oc1ccccc1SCC/C=C/P(=O)(O)O
InChI	1/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
AuxInfo	1/1/N:1,2,7,9,3,4,8,10,5,6,12,11,13,14,15,16/E:(12,13,14)/F:1,2,7,9,3,4,8,10,5,6,12,13,14,11,15,16/E:(12,13)/rA:29nCCCCCCCCCCOOOOPSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s9;;s5;;;s8d11s13s14;s6s10;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-2.5981,5.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.9641,5.1444,0;1.735,2.0001,0;-2.9641,6.8764,0;-4.3301,6.5104,0;-3.4641,6.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0311,4.2604,0;-2.1651,5.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;-3.2141,7.3094,0;-4.7631,6.2604,0;
Duplicates	DB07890
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07890.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07890.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07890.sdf