CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09340_s0 (8961)

Formula C₁₅H₁₈I₃NO₃

MW 641.03

InChIKey YMOXVLQZFAUUKI-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 4.9653

PSA 66.4

MR 114.485

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.78323

PM7_Total_Energy_ev -3828.24654

PM7_Electronic_Energy_ev -27595.54388

PM7_Dipole_Debye 4.64459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 375.67

PM7_COSMO_Volue_cubic_ang 452.17

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.9255674041677384

OPENEYE_Name (2~{S})-2-[[3-(butanoylamino)-2,4,6-triiodo-phenyl]methyl]butanoic acid

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

Canonical_SMILES CCCC(=O)Nc1c(I)cc(c(c1I)C[C@@H](C(=O)O)CC)I

InChI 1/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m0/s1

AuxInfo 1/1/N:9,10,13,14,12,11,1,15,2,4,5,7,6,3,8,20,21,22,16,17,18,19/E:(21,22)/F:9,10,13,14,12,11,1,15,2,4,5,7,6,3,8,20,21,22,16,17,19,18/rA:40cCCCCCCCCCCCCCCCNOOOIIIHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s2;s7;s9s12;s10;s8s11s14;s3s7;d7;d8;s8;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;-2.1051,3.3651,0;5.202,2.9899,0;-4.3375,3.4925,0;-1.735,2.0001,0;3.467,1.995,0;4.3345,2.4925,0;-3.47,2.995,0;-2.6025,2.4976,0;1.735,2.0001,0;2.5966,.4976,0;-1.1051,3.368,0;-2.6076,4.2296,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-4.7712,3.7412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;3.7158,1.5613,0;3.2183,2.4288,0;4.0858,2.9262,0;4.5833,2.0587,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-2.8512,2.0638,0;1.7365,2.5001,0;-2.3589,4.6634,0;

Duplicates DB09340_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09340_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09340_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09340_s0.sdf

Formula	C₁₅H₁₈I₃NO₃
MW	641.03
InChIKey	YMOXVLQZFAUUKI-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	4.9653
PSA	66.4
MR	114.485
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.78323
PM7_Total_Energy_ev	-3828.24654
PM7_Electronic_Energy_ev	-27595.54388
PM7_Dipole_Debye	4.64459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	375.67
PM7_COSMO_Volue_cubic_ang	452.17
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.9255674041677384
OPENEYE_Name	(2~{S})-2-[[3-(butanoylamino)-2,4,6-triiodo-phenyl]methyl]butanoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)CCC)I)CC(C(=O)O)CC)I
Canonical_SMILES	CCCC(=O)Nc1c(I)cc(c(c1I)C[C@@H](C(=O)O)CC)I
InChI	1/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m0/s1
AuxInfo	1/1/N:9,10,13,14,12,11,1,15,2,4,5,7,6,3,8,20,21,22,16,17,18,19/E:(21,22)/F:9,10,13,14,12,11,1,15,2,4,5,7,6,3,8,20,21,22,16,17,19,18/rA:40cCCCCCCCCCCCCCCCNOOOIIIHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s2;s7;s9s12;s10;s8s11s14;s3s7;d7;d8;s8;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;-2.1051,3.3651,0;5.202,2.9899,0;-4.3375,3.4925,0;-1.735,2.0001,0;3.467,1.995,0;4.3345,2.4925,0;-3.47,2.995,0;-2.6025,2.4976,0;1.735,2.0001,0;2.5966,.4976,0;-1.1051,3.368,0;-2.6076,4.2296,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-4.7712,3.7412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;3.7158,1.5613,0;3.2183,2.4288,0;4.0858,2.9262,0;4.5833,2.0587,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-2.8512,2.0638,0;1.7365,2.5001,0;-2.3589,4.6634,0;
Duplicates	DB09340_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09340_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09340_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09340_s0.sdf