CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07894 (7400)

Formula C₁₀H₁₂FO₄PS

MW 278.24

InChIKey UXOYJQMPYTYCMG-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

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 1.12

logP 2.7049

PSA 112.87

MR 65.0781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.53156

PM7_Total_Energy_ev -3391.62268

PM7_Electronic_Energy_ev -17854.93098

PM7_Dipole_Debye 4.13382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 282.3

PM7_COSMO_Volue_cubic_ang 300.97

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 2.9386213131572196

OPENEYE_Name [(~{E})-4-(5-fluoro-2-hydroxy-phenyl)sulfanylbut-1-enyl]phosphonic acid

SMILES c1cc(cc(c1O)SCCC=CP(=O)(O)O)F

Canonical_SMILES Oc1ccc(cc1SCC/C=C/P(=O)(O)O)F

InChI 1/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+

AuxInfo 1/1/N:7,9,2,1,8,10,3,5,4,6,15,12,11,13,14,16,17/E:(13,14,15)/F:7,9,2,1,8,10,3,5,4,6,15,12,13,14,11,16,17/E:(13,14)/rA:29nCCCCCCCCCCOOOOFPSHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;w7;s7;s9;;s4;;;s5;s8d11s13s14;s6s10;s1;s2;s3;s7;s8;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;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;1.7328,-.0038,0;-3.4641,6.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;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;-2.1673,1.7489,0;-3.2141,7.3094,0;-4.7631,6.2604,0;

Duplicates DB07894

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07894.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07894.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07894.sdf

Formula	C₁₀H₁₂FO₄PS
MW	278.24
InChIKey	UXOYJQMPYTYCMG-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
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	1.12
logP	2.7049
PSA	112.87
MR	65.0781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.53156
PM7_Total_Energy_ev	-3391.62268
PM7_Electronic_Energy_ev	-17854.93098
PM7_Dipole_Debye	4.13382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	282.3
PM7_COSMO_Volue_cubic_ang	300.97
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	2.9386213131572196
OPENEYE_Name	[(~{E})-4-(5-fluoro-2-hydroxy-phenyl)sulfanylbut-1-enyl]phosphonic acid
SMILES	c1cc(cc(c1O)SCCC=CP(=O)(O)O)F
Canonical_SMILES	Oc1ccc(cc1SCC/C=C/P(=O)(O)O)F
InChI	1/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
AuxInfo	1/1/N:7,9,2,1,8,10,3,5,4,6,15,12,11,13,14,16,17/E:(13,14,15)/F:7,9,2,1,8,10,3,5,4,6,15,12,13,14,11,16,17/E:(13,14)/rA:29nCCCCCCCCCCOOOOFPSHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;w7;s7;s9;;s4;;;s5;s8d11s13s14;s6s10;s1;s2;s3;s7;s8;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;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;1.7328,-.0038,0;-3.4641,6.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;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;-2.1673,1.7489,0;-3.2141,7.3094,0;-4.7631,6.2604,0;
Duplicates	DB07894
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07894.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07894.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07894.sdf