CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07925 (7429)

Formula C₁₀H₁₅O₅PS

MW 278.26

InChIKey FFIGWLBWBXCVHW-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.3234

PSA 123.85

MR 66.2806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.84033

PM7_Total_Energy_ev -3261.87152

PM7_Electronic_Energy_ev -18429.02313

PM7_Dipole_Debye 5.37954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 288.97

PM7_COSMO_Volue_cubic_ang 307.62

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.5268186178061978

OPENEYE_Name 4-[(~{R})-(2-hydroxyphenyl)sulfinyl]butylphosphonic acid

SMILES c1ccc(c(c1)O)S(=O)CCCCP(=O)(O)O

Canonical_SMILES O=[S@@](c1ccccc1O)CCCCP(=O)(O)O

InChI 1/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1

AuxInfo 1/1/N:1,2,7,8,3,4,9,10,5,6,13,11,14,15,12,16,17/E:(12,13,14)/F:1,2,7,8,3,4,9,10,5,6,13,14,15,11,12,16,17/E:(12,13)/rA:32cCCCCCCCCCCOOOOOPSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s5;;;s9d11s14s15;s6s10d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-4.8301,4.6444,0;.866,3.5104,0;1.735,2.0001,0;-3.8301,6.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;-4.0801,6.8094,0;-5.6292,5.7604,0;

Duplicates DB07925

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07925.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07925.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07925.sdf

Formula	C₁₀H₁₅O₅PS
MW	278.26
InChIKey	FFIGWLBWBXCVHW-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.3234
PSA	123.85
MR	66.2806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.84033
PM7_Total_Energy_ev	-3261.87152
PM7_Electronic_Energy_ev	-18429.02313
PM7_Dipole_Debye	5.37954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	288.97
PM7_COSMO_Volue_cubic_ang	307.62
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.5268186178061978
OPENEYE_Name	4-[(~{R})-(2-hydroxyphenyl)sulfinyl]butylphosphonic acid
SMILES	c1ccc(c(c1)O)S(=O)CCCCP(=O)(O)O
Canonical_SMILES	O=[S@@](c1ccccc1O)CCCCP(=O)(O)O
InChI	1/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1
AuxInfo	1/1/N:1,2,7,8,3,4,9,10,5,6,13,11,14,15,12,16,17/E:(12,13,14)/F:1,2,7,8,3,4,9,10,5,6,13,14,15,11,12,16,17/E:(12,13)/rA:32cCCCCCCCCCCOOOOOPSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s5;;;s9d11s14s15;s6s10d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-4.8301,4.6444,0;.866,3.5104,0;1.735,2.0001,0;-3.8301,6.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;-4.0801,6.8094,0;-5.6292,5.7604,0;
Duplicates	DB07925
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07925.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07925.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07925.sdf