CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02570 (2847)

Formula C₉H₉IO₂S

MW 308.13

InChIKey MXQYDIIKDPMYMF-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.2167

PSA 76.1

MR 63.4398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.31364

PM7_Total_Energy_ev -2217.93194

PM7_Electronic_Energy_ev -11783.99309

PM7_Dipole_Debye 2.58893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 239.71

PM7_COSMO_Volue_cubic_ang 259.28

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.9986460165870823

OPENEYE_Name (2~{S})-3-(4-iodophenyl)-2-sulfanyl-propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)S)I

Canonical_SMILES S[C@H](C(=O)O)Cc1ccc(cc1)I

InChI 1/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(1,2)(3,4)(11,12)/F:1,2,3,4,8,5,6,9,7,13,11,10,12/E:(1,2)(3,4)/rA:22cCCCCCCCCCOOSIHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s7;s9;s6;s1;s2;s3;s4;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;.866,-4,0;-1.25,-2.433,0;

Duplicates DB02570

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02570.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02570.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02570.sdf

Formula	C₉H₉IO₂S
MW	308.13
InChIKey	MXQYDIIKDPMYMF-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.2167
PSA	76.1
MR	63.4398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.31364
PM7_Total_Energy_ev	-2217.93194
PM7_Electronic_Energy_ev	-11783.99309
PM7_Dipole_Debye	2.58893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	239.71
PM7_COSMO_Volue_cubic_ang	259.28
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.9986460165870823
OPENEYE_Name	(2~{S})-3-(4-iodophenyl)-2-sulfanyl-propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)S)I
Canonical_SMILES	S[C@H](C(=O)O)Cc1ccc(cc1)I
InChI	1/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(1,2)(3,4)(11,12)/F:1,2,3,4,8,5,6,9,7,13,11,10,12/E:(1,2)(3,4)/rA:22cCCCCCCCCCOOSIHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s7;s9;s6;s1;s2;s3;s4;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;.866,-4,0;-1.25,-2.433,0;
Duplicates	DB02570
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02570.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02570.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02570.sdf