CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13444 (11191)

Formula C₁₂H₁₁I₃N₂O₅

MW 643.94

InChIKey OLAOYPRJVHUHCF-HRRBSVDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.92

logP 2.343

PSA 115.73

MR 104.83

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.76969

PM7_Total_Energy_ev -4141.2847

PM7_Electronic_Energy_ev -27950.61961

PM7_Dipole_Debye 4.76059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 346.5

PM7_COSMO_Volue_cubic_ang 420.69

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.4687633493525563

OPENEYE_Name 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid

SMILES c1(c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I)C(=O)NCCO

Canonical_SMILES OCCNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I

InChI 1/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)/f/h16-17,21H

InChI_3D 1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

AuxInfo 1/1/N:10,11,12,9,1,2,4,5,6,3,7,8,20,21,22,14,13,19,17,15,16,18/E:(21,22)/F:10,11,12,9,1,2,4,5,6,3,7,8,20,21,22,14,13,19,17,15,18,16/rA:33nCCCCCCCCCCCCNNOOOOOIIIHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;s11;s3s9;s7s11;d7;d8;d9;s8;s12;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;.866,-2.5,0;.866,-3.5,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;.866,-4.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.7365,2.5001,0;1.299,-1.25,0;-3.0333,1.7463,0;1.299,-4.75,0;

Duplicates DB13444

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13444.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13444.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13444.sdf

Formula	C₁₂H₁₁I₃N₂O₅
MW	643.94
InChIKey	OLAOYPRJVHUHCF-HRRBSVDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.92
logP	2.343
PSA	115.73
MR	104.83
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.76969
PM7_Total_Energy_ev	-4141.2847
PM7_Electronic_Energy_ev	-27950.61961
PM7_Dipole_Debye	4.76059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	346.5
PM7_COSMO_Volue_cubic_ang	420.69
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.4687633493525563
OPENEYE_Name	3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
InChI	1/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)/f/h16-17,21H
InChI_3D	1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
AuxInfo	1/1/N:10,11,12,9,1,2,4,5,6,3,7,8,20,21,22,14,13,19,17,15,16,18/E:(21,22)/F:10,11,12,9,1,2,4,5,6,3,7,8,20,21,22,14,13,19,17,15,18,16/rA:33nCCCCCCCCCCCCNNOOOOOIIIHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;s11;s3s9;s7s11;d7;d8;d9;s8;s12;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;.866,-2.5,0;.866,-3.5,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;.866,-4.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.7365,2.5001,0;1.299,-1.25,0;-3.0333,1.7463,0;1.299,-4.75,0;
Duplicates	DB13444
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13444.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13444.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13444.sdf