CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08948 (8566)

Formula C₁₂H₁₁I₃N₂O₄

MW 627.94

InChIKey VVDGWALACJEJKG-JZEDVTDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.05

logP 3.257

PSA 95.5

MR 103.447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.87091

PM7_Total_Energy_ev -3846.20953

PM7_Electronic_Energy_ev -25519.36352

PM7_Dipole_Debye 6.19034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 343.39

PM7_COSMO_Volue_cubic_ang 408.04

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.5499237804878048

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

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

Canonical_SMILES CC(=O)NCc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I

InChI 1/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

AuxInfo 1/1/N:11,10,12,9,8,2,1,4,6,5,3,7,19,21,20,14,13,17,16,15,18/E:(20,21)/F:11,10,12,9,8,2,1,4,6,5,3,7,19,21,20,14,13,17,16,18,15/rA:32nCCCCCCCCCCCCNNOOOOIIIHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;s2;s3s8;s9s12;d7;d8;d9;s7;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;2.5995,1.4976,0;-3.467,1.995,0;3.467,1.995,0;-4.3345,2.4925,0;-1.735,2.0001,0;1.735,2.0001,0;-2.6025,2.4976,0;-.866,-1.5,0;2.5966,.4976,0;-3.4641,.995,0;.866,-1.5,0;-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;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.7683,2.7412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7365,2.5001,0;-2.604,2.9976,0;.866,-2,0;

Duplicates DB08948

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08948.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08948.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08948.sdf

Formula	C₁₂H₁₁I₃N₂O₄
MW	627.94
InChIKey	VVDGWALACJEJKG-JZEDVTDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.05
logP	3.257
PSA	95.5
MR	103.447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.87091
PM7_Total_Energy_ev	-3846.20953
PM7_Electronic_Energy_ev	-25519.36352
PM7_Dipole_Debye	6.19034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	343.39
PM7_COSMO_Volue_cubic_ang	408.04
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.5499237804878048
OPENEYE_Name	3-acetamido-5-(acetamidomethyl)-2,4,6-triiodo-benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)C)I)CNC(=O)C)I)C(=O)O
Canonical_SMILES	CC(=O)NCc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
InChI	1/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
AuxInfo	1/1/N:11,10,12,9,8,2,1,4,6,5,3,7,19,21,20,14,13,17,16,15,18/E:(20,21)/F:11,10,12,9,8,2,1,4,6,5,3,7,19,21,20,14,13,17,16,18,15/rA:32nCCCCCCCCCCCCNNOOOOIIIHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;s2;s3s8;s9s12;d7;d8;d9;s7;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;2.5995,1.4976,0;-3.467,1.995,0;3.467,1.995,0;-4.3345,2.4925,0;-1.735,2.0001,0;1.735,2.0001,0;-2.6025,2.4976,0;-.866,-1.5,0;2.5966,.4976,0;-3.4641,.995,0;.866,-1.5,0;-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;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.7683,2.7412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7365,2.5001,0;-2.604,2.9976,0;.866,-2,0;
Duplicates	DB08948
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08948.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08948.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08948.sdf