CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01583_m2_p0 (1811)

Formula C₁₅H₁₁I₃NO₄

MW 649.97

InChIKey AUYYCJSJGJYCDS-QTFFJAOJNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 2.5

logP 4.653

PSA 92.78

MR 112.191

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.4301

PM7_Total_Energy_ev -4029.44675

PM7_Electronic_Energy_ev -27511.96952

PM7_Dipole_Debye 21.84216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.967

PM7_LUMO_Energy_ev 1.379

PM7_COSMO_Area_square_ang 371.72

PM7_COSMO_Volue_cubic_ang 440.96

PM7_Electron_Affinity_ev -1.379

PM7_Ionization_Energy_ev 4.967

PM7_Energy_Gap_ev 6.346

PM7_Global_Hardness_ev 3.173

PM7_Global_Softness_ev 0.3151591553734636

PM7_Chemical_Potential_ev -1.794

PM7_Electronigativity_ev 1.794

PM7_Back_Donation_Energy_ev -0.79325

PM7_Electrophilicity_ev 0.5071597856917743

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

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)/p-1/fC15H11I3NO4/q-1

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:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,19,17,18,20/E:(3,4)(10,11)(17,18)(21,22)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNO-OOOIIIHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;s13;d13;s8;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;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;.2118,-4.8841,0;.2017,-6.6161,0;-1.735,2.0001,0;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;

Duplicates DB01583_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01583_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01583_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01583_m2_p0.sdf

Formula	C₁₅H₁₁I₃NO₄
MW	649.97
InChIKey	AUYYCJSJGJYCDS-QTFFJAOJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	2.5
logP	4.653
PSA	92.78
MR	112.191
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.4301
PM7_Total_Energy_ev	-4029.44675
PM7_Electronic_Energy_ev	-27511.96952
PM7_Dipole_Debye	21.84216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.967
PM7_LUMO_Energy_ev	1.379
PM7_COSMO_Area_square_ang	371.72
PM7_COSMO_Volue_cubic_ang	440.96
PM7_Electron_Affinity_ev	-1.379
PM7_Ionization_Energy_ev	4.967
PM7_Energy_Gap_ev	6.346
PM7_Global_Hardness_ev	3.173
PM7_Global_Softness_ev	0.3151591553734636
PM7_Chemical_Potential_ev	-1.794
PM7_Electronigativity_ev	1.794
PM7_Back_Donation_Energy_ev	-0.79325
PM7_Electrophilicity_ev	0.5071597856917743
OPENEYE_Name	(2~{S})-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate
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)/p-1/fC15H11I3NO4/q-1
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:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,19,17,18,20/E:(3,4)(10,11)(17,18)(21,22)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNO-OOOIIIHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;s13;d13;s8;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;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;.2118,-4.8841,0;.2017,-6.6161,0;-1.735,2.0001,0;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;
Duplicates	DB01583_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01583_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01583_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01583_m2_p0.sdf