CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06928_s0 (6257)

Formula C₁₃H₁₆IO₆P

MW 426.14

InChIKey PPTCQJLGUKWAEP-LFJVJVDBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.6272

PSA 121.71

MR 86.3359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.69129

PM7_Total_Energy_ev -3986.08249

PM7_Electronic_Energy_ev -25909.30386

PM7_Dipole_Debye 5.24401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 333.04

PM7_COSMO_Volue_cubic_ang 388.69

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.389679584959205

OPENEYE_Name (2~{S})-2-[[hydroxy-[(4-iodophenyl)methyl]phosphoryl]methyl]pentanedioic acid

SMILES c1cc(ccc1CP(=O)(CC(C(=O)O)CCC(=O)O)O)I

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O

InChI 1/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H

InChI_3D 1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1

AuxInfo 1/1/N:1,2,11,3,4,10,9,12,5,13,6,7,8,21,14,17,15,18,16,19,20/E:(1,2)(4,5)(15,16)(17,18)(19,20)/F:1,2,11,3,4,10,9,12,5,13,6,7,8,21,17,14,18,15,19,16,20/E:(1,2)(4,5)/rA:37cCCCCCCCCCCCCCOOOOOOPIHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s10;;s8s11s12;d7;d8;;s7;s8;;s9s12d16s19;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-7,0;1,-4,0;0,-1,0;0,-6,0;0,-5,0;0,-3,0;0,-4,0;-.866,-7.5,0;1.5,-4.866,0;1,-2,0;.866,-7.5,0;1.5,-3.134,0;-1,-2,0;0,-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,-6,0;.5,-6,0;-.5,-5,0;.5,-5,0;-.5,-3,0;.5,-3,0;-.5,-4,0;.866,-8,0;2,-3.134,0;-1.25,-2.433,0;

Duplicates DB06928_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06928_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06928_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06928_s0.sdf

Formula	C₁₃H₁₆IO₆P
MW	426.14
InChIKey	PPTCQJLGUKWAEP-LFJVJVDBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.6272
PSA	121.71
MR	86.3359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.69129
PM7_Total_Energy_ev	-3986.08249
PM7_Electronic_Energy_ev	-25909.30386
PM7_Dipole_Debye	5.24401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	333.04
PM7_COSMO_Volue_cubic_ang	388.69
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.389679584959205
OPENEYE_Name	(2~{S})-2-[[hydroxy-[(4-iodophenyl)methyl]phosphoryl]methyl]pentanedioic acid
SMILES	c1cc(ccc1CP(=O)(CC(C(=O)O)CCC(=O)O)O)I
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O
InChI	1/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H
InChI_3D	1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
AuxInfo	1/1/N:1,2,11,3,4,10,9,12,5,13,6,7,8,21,14,17,15,18,16,19,20/E:(1,2)(4,5)(15,16)(17,18)(19,20)/F:1,2,11,3,4,10,9,12,5,13,6,7,8,21,17,14,18,15,19,16,20/E:(1,2)(4,5)/rA:37cCCCCCCCCCCCCCOOOOOOPIHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s10;;s8s11s12;d7;d8;;s7;s8;;s9s12d16s19;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-7,0;1,-4,0;0,-1,0;0,-6,0;0,-5,0;0,-3,0;0,-4,0;-.866,-7.5,0;1.5,-4.866,0;1,-2,0;.866,-7.5,0;1.5,-3.134,0;-1,-2,0;0,-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,-6,0;.5,-6,0;-.5,-5,0;.5,-5,0;-.5,-3,0;.5,-3,0;-.5,-4,0;.866,-8,0;2,-3.134,0;-1.25,-2.433,0;
Duplicates	DB06928_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06928_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06928_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06928_s0.sdf