CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00279_p0 (236)

Formula C₁₅H₁₂I₃NO₄

MW 650.98

InChIKey AUYYCJSJGJYCDS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 1.78

logP 4.653

PSA 92.78

MR 112.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.94364

PM7_Total_Energy_ev -4041.08048

PM7_Electronic_Energy_ev -28217.86848

PM7_Dipole_Debye 0.91578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 369.28

PM7_COSMO_Volue_cubic_ang 447.63

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.9136719174537458

OPENEYE_Name (2~{S})-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N

InChI 1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/f/h21H

InChI_3D 1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,18,17,19,20/E:(3,4)(10,11)(17,18)(21,22)/F:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,18,19,17,20/E:(3,4)(10,11)(17,18)/rA:35cCCCCCCCCCCCCCCCNOOOOIIIHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;d13;s8;s13;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.856,-3.2525,0;2.5911,-3.2601,0;.8675,1.5027,0;1.7184,-3.7589,0;.8675,.4975,0;-.8675,1.5027,0;1.7303,-1.7538,0;.8575,-2.2525,0;2.6015,-2.255,0;0,2.0104,0;.7067,-5.753,0;1.7126,-4.7589,0;1.7067,-5.7588,0;1.7008,-6.7588,0;.2017,-6.6161,0;-1.735,2.0001,0;.2118,-4.8841,0;1.7328,-.0038,0;-.007,-1.75,0;3.4697,-1.7588,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4219,-3.5006,0;3.0223,-3.5133,0;1.3012,1.7514,0;1.2126,-4.7559,0;2.2125,-4.7618,0;2.2067,-5.7618,0;1.2664,-7.0063,0;2.1324,-7.0114,0;-2.1673,1.7489,0;-.2882,-4.8811,0;

Duplicates DB00279_p0;DB12425_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p0.sdf

Formula	C₁₅H₁₂I₃NO₄
MW	650.98
InChIKey	AUYYCJSJGJYCDS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	1.78
logP	4.653
PSA	92.78
MR	112.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.94364
PM7_Total_Energy_ev	-4041.08048
PM7_Electronic_Energy_ev	-28217.86848
PM7_Dipole_Debye	0.91578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	369.28
PM7_COSMO_Volue_cubic_ang	447.63
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.9136719174537458
OPENEYE_Name	(2~{S})-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N
InChI	1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/f/h21H
InChI_3D	1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,18,17,19,20/E:(3,4)(10,11)(17,18)(21,22)/F:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,18,19,17,20/E:(3,4)(10,11)(17,18)/rA:35cCCCCCCCCCCCCCCCNOOOOIIIHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;d13;s8;s13;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.856,-3.2525,0;2.5911,-3.2601,0;.8675,1.5027,0;1.7184,-3.7589,0;.8675,.4975,0;-.8675,1.5027,0;1.7303,-1.7538,0;.8575,-2.2525,0;2.6015,-2.255,0;0,2.0104,0;.7067,-5.753,0;1.7126,-4.7589,0;1.7067,-5.7588,0;1.7008,-6.7588,0;.2017,-6.6161,0;-1.735,2.0001,0;.2118,-4.8841,0;1.7328,-.0038,0;-.007,-1.75,0;3.4697,-1.7588,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4219,-3.5006,0;3.0223,-3.5133,0;1.3012,1.7514,0;1.2126,-4.7559,0;2.2125,-4.7618,0;2.2067,-5.7618,0;1.2664,-7.0063,0;2.1324,-7.0114,0;-2.1673,1.7489,0;-.2882,-4.8811,0;
Duplicates	DB00279_p0;DB12425_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p0.sdf