CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02598 (2875)

Formula C₁₃H₁₄I₂N₂O₅

MW 532.07

InChIKey SXRYVFRVDCDPKH-AXLNRMEONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.87

logP 1.6312

PSA 115.73

MR 95.4822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.69794

PM7_Total_Energy_ev -4082.23497

PM7_Electronic_Energy_ev -27679.80256

PM7_Dipole_Debye 1.01866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 354.28

PM7_COSMO_Volue_cubic_ang 406.47

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 2.997934915147706

OPENEYE_Name 2-[[(2~{S})-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]acetic acid

SMILES c1c(cc(c(c1I)O)I)CC(C(=O)NCC(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1cc(I)c(c(c1)I)O

InChI 1/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/f/h16-17,19H

InChI_3D 1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1

AuxInfo 1/1/N:10,1,2,11,12,7,3,5,6,13,9,4,8,21,22,14,15,16,18,20,19,17/E:(2,3)(8,9)(14,15)(19,20)/F:10,1,2,11,12,7,3,5,6,13,9,4,8,21,22,14,15,16,20,18,19,17/E:(2,3)(8,9)(14,15)/rA:36cCCCCCCCCCCCCCNNOOOOOIIHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;s7;s3;s9;s8s11;s8s12;s7s13;d7;d8;d9;s4;s9;s5;s6;s1;s2;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.0994,.3588,0;-2.0968,-1.3703,0;-1.5931,-3.9677,0;-4.6006,1.2241,0;-1.7328,-.0038,0;-2.0943,-3.1024,0;-2.5981,-.505,0;-2.5956,-2.2371,0;-3.0994,.3603,0;-4.5981,-.5079,0;-1.0968,-1.3689,0;-.5931,-3.9662,0;1.735,2.0001,0;-2.0918,-4.8344,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.0333,.9735,0;-4.168,1.4748,0;-4.8512,1.6568,0;-1.4822,-.4364,0;-1.9834,.4289,0;-1.6617,-2.8517,0;-2.527,-3.353,0;-3.0307,-.7556,0;-3.0956,-2.2378,0;-2.85,.7937,0;1.7365,2.5001,0;-1.8412,-5.2671,0;

Duplicates DB02598

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02598.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02598.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02598.sdf

Formula	C₁₃H₁₄I₂N₂O₅
MW	532.07
InChIKey	SXRYVFRVDCDPKH-AXLNRMEONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.87
logP	1.6312
PSA	115.73
MR	95.4822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.69794
PM7_Total_Energy_ev	-4082.23497
PM7_Electronic_Energy_ev	-27679.80256
PM7_Dipole_Debye	1.01866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	354.28
PM7_COSMO_Volue_cubic_ang	406.47
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	2.997934915147706
OPENEYE_Name	2-[[(2~{S})-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]acetic acid
SMILES	c1c(cc(c(c1I)O)I)CC(C(=O)NCC(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1cc(I)c(c(c1)I)O
InChI	1/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/f/h16-17,19H
InChI_3D	1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1
AuxInfo	1/1/N:10,1,2,11,12,7,3,5,6,13,9,4,8,21,22,14,15,16,18,20,19,17/E:(2,3)(8,9)(14,15)(19,20)/F:10,1,2,11,12,7,3,5,6,13,9,4,8,21,22,14,15,16,20,18,19,17/E:(2,3)(8,9)(14,15)/rA:36cCCCCCCCCCCCCCNNOOOOOIIHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;s7;s3;s9;s8s11;s8s12;s7s13;d7;d8;d9;s4;s9;s5;s6;s1;s2;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.0994,.3588,0;-2.0968,-1.3703,0;-1.5931,-3.9677,0;-4.6006,1.2241,0;-1.7328,-.0038,0;-2.0943,-3.1024,0;-2.5981,-.505,0;-2.5956,-2.2371,0;-3.0994,.3603,0;-4.5981,-.5079,0;-1.0968,-1.3689,0;-.5931,-3.9662,0;1.735,2.0001,0;-2.0918,-4.8344,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.0333,.9735,0;-4.168,1.4748,0;-4.8512,1.6568,0;-1.4822,-.4364,0;-1.9834,.4289,0;-1.6617,-2.8517,0;-2.527,-3.353,0;-3.0307,-.7556,0;-3.0956,-2.2378,0;-2.85,.7937,0;1.7365,2.5001,0;-1.8412,-5.2671,0;
Duplicates	DB02598
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02598.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02598.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02598.sdf