CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09403_s0 (8991)

Formula C₁₂H₁₃I₃N₂O₃

MW 613.96

InChIKey GSVQIUGOUKJHRC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.7374

PSA 83.63

MR 104.404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.91998

PM7_Total_Energy_ev -3578.40052

PM7_Electronic_Energy_ev -24504.22799

PM7_Dipole_Debye 5.21956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 328.33

PM7_COSMO_Volue_cubic_ang 405.66

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.209798425352484

OPENEYE_Name (2~{S})-3-(~{N}-acetyl-3-amino-2,4,6-triiodo-anilino)-2-methyl-propanoic acid

SMILES c1c(c(c(c(c1I)N(C(=O)C)CC(C(=O)O)C)I)N)I

Canonical_SMILES C[C@H](C(=O)O)CN(c1c(I)cc(c(c1I)N)I)C(=O)C

InChI 1/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)/t5-/m0/s1

AuxInfo 1/1/N:10,9,1,11,12,7,4,5,6,2,3,8,18,19,20,13,14,15,16,17/E:(19,20)/F:10,9,1,11,12,7,4,5,6,2,3,8,18,19,20,13,14,15,17,16/rA:33cCCCCCCCCCCCCNNOOOIIIHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;;;s8s10s11;s2;s3s7s11;d7;d8;s8;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;1.7438,5.0001,0;3.467,1.995,0;2.7409,3.9972,0;1.7379,3.0001,0;1.7409,4.0001,0;-1.735,2.0001,0;1.735,2.0001,0;2.5966,.4976,0;.8793,5.5027,0;2.6113,5.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.7394,3.4972,0;2.7424,4.4972,0;3.2409,3.9957,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.6128,5.9976,0;

Duplicates DB09403_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09403_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09403_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09403_s0.sdf

Formula	C₁₂H₁₃I₃N₂O₃
MW	613.96
InChIKey	GSVQIUGOUKJHRC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.7374
PSA	83.63
MR	104.404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.91998
PM7_Total_Energy_ev	-3578.40052
PM7_Electronic_Energy_ev	-24504.22799
PM7_Dipole_Debye	5.21956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	328.33
PM7_COSMO_Volue_cubic_ang	405.66
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.209798425352484
OPENEYE_Name	(2~{S})-3-(~{N}-acetyl-3-amino-2,4,6-triiodo-anilino)-2-methyl-propanoic acid
SMILES	c1c(c(c(c(c1I)N(C(=O)C)CC(C(=O)O)C)I)N)I
Canonical_SMILES	C[C@H](C(=O)O)CN(c1c(I)cc(c(c1I)N)I)C(=O)C
InChI	1/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)/t5-/m0/s1
AuxInfo	1/1/N:10,9,1,11,12,7,4,5,6,2,3,8,18,19,20,13,14,15,16,17/E:(19,20)/F:10,9,1,11,12,7,4,5,6,2,3,8,18,19,20,13,14,15,17,16/rA:33cCCCCCCCCCCCCNNOOOIIIHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;;;s8s10s11;s2;s3s7s11;d7;d8;s8;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;1.7438,5.0001,0;3.467,1.995,0;2.7409,3.9972,0;1.7379,3.0001,0;1.7409,4.0001,0;-1.735,2.0001,0;1.735,2.0001,0;2.5966,.4976,0;.8793,5.5027,0;2.6113,5.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.7394,3.4972,0;2.7424,4.4972,0;3.2409,3.9957,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.6128,5.9976,0;
Duplicates	DB09403_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09403_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09403_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09403_s0.sdf