CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111892_p0_t1 (12987)

Formula C₂₀H₁₇I₂N₃O₅

MW 633.18

InChIKey DSXXSNNPQQVNCF-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.01

logP 2.3054

PSA 140.15

MR 128.601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.89276

PM7_Total_Energy_ev -5165.43128

PM7_Electronic_Energy_ev -42779.08424

PM7_Dipole_Debye 13.66275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 406.11

PM7_COSMO_Volue_cubic_ang 526.85

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.828220488081725

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-[4-hydroxy-3-[(6-oxo-1~{H}-pyridazin-3-yl)methyl]phenoxy]-3,5-diiodo-phenyl]propanoate

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)Cc3ccc(=O)[nH]n3)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(=O)[nH]n1)O)[NH3+]

InChI 1/C20H17I2N3O5/c21-14-5-10(7-16(23)20(28)29)6-15(22)19(14)30-13-2-3-17(26)11(9-13)8-12-1-4-18(27)25-24-12/h1-6,9,16,26H,7-8,23H2,(H,25,27)(H,28,29)/f/h23,25H

InChI_3D 1S/C20H17I2N3O5/c21-14-5-10(7-16(23)20(28)29)6-15(22)19(14)30-13-2-3-17(26)11(9-13)8-12-1-4-18(27)25-24-12/h1-6,9,16,26H,7-8,23H2,(H,25,27)(H,28,29)/p+1/t16-/m0/s1

AuxInfo 1/1/N:13,1,2,14,4,5,19,18,3,7,6,15,8,11,12,20,9,16,10,17,29,30,23,21,22,27,25,24,26,28/E:(5,6)(14,15)(21,22)(28,29)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOIIHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;;s4d10;d5s10;;d13;s13;s14;;s6s15;s7;s17s19;d15;s16s21;s20;s17;d16;d17;s9;s8s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s22;s23;s23;s23;s27;/rC:4.3377,-1.502,0;3.4679,-2.006,0;3.4678,-.0008,0;6.7155,2.8768,0;4.9804,2.8791,0;2.5981,-.5048,0;5.8516,3.3805,0;4.3332,-.502,0;2.5937,-1.5099,0;5.8458,1.3754,0;6.717,1.8768,0;4.9731,1.874,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.8573,5.3833,0;1.7327,-.0036,0;5.8544,4.3805,0;5.8573,5.3805,0;.8674,1.5027,0;0,2.0102,0;5.8601,6.3805,0;4.3597,6.2508,0;-1.7349,2.0002,0;4.3548,4.5187,0;1.7285,-2.0113,0;5.8474,.3754,0;7.5831,1.3768,0;4.1063,1.3752,0;4.7714,-1.7507,0;3.4702,-2.506,0;3.4677,.4992,0;7.1489,3.1262,0;4.5484,3.131,0;0,-.5,0;-1.3001,.247,0;1.4821,-.4363,0;1.9833,.4291,0;6.3544,4.3791,0;5.3544,4.3819,0;6.3573,5.3791,0;0,2.5102,0;6.3601,6.3791,0;5.3601,6.3819,0;5.8615,6.8805,0;1.7293,-2.5113,0;

Duplicates CHEMBL111892_p0_t1;CHEMBL111892_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t1.sdf

Formula	C₂₀H₁₇I₂N₃O₅
MW	633.18
InChIKey	DSXXSNNPQQVNCF-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.01
logP	2.3054
PSA	140.15
MR	128.601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.89276
PM7_Total_Energy_ev	-5165.43128
PM7_Electronic_Energy_ev	-42779.08424
PM7_Dipole_Debye	13.66275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	406.11
PM7_COSMO_Volue_cubic_ang	526.85
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.828220488081725
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[4-hydroxy-3-[(6-oxo-1~{H}-pyridazin-3-yl)methyl]phenoxy]-3,5-diiodo-phenyl]propanoate
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)Cc3ccc(=O)[nH]n3)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(=O)[nH]n1)O)[NH3+]
InChI	1/C20H17I2N3O5/c21-14-5-10(7-16(23)20(28)29)6-15(22)19(14)30-13-2-3-17(26)11(9-13)8-12-1-4-18(27)25-24-12/h1-6,9,16,26H,7-8,23H2,(H,25,27)(H,28,29)/f/h23,25H
InChI_3D	1S/C20H17I2N3O5/c21-14-5-10(7-16(23)20(28)29)6-15(22)19(14)30-13-2-3-17(26)11(9-13)8-12-1-4-18(27)25-24-12/h1-6,9,16,26H,7-8,23H2,(H,25,27)(H,28,29)/p+1/t16-/m0/s1
AuxInfo	1/1/N:13,1,2,14,4,5,19,18,3,7,6,15,8,11,12,20,9,16,10,17,29,30,23,21,22,27,25,24,26,28/E:(5,6)(14,15)(21,22)(28,29)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOIIHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;;s4d10;d5s10;;d13;s13;s14;;s6s15;s7;s17s19;d15;s16s21;s20;s17;d16;d17;s9;s8s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s22;s23;s23;s23;s27;/rC:4.3377,-1.502,0;3.4679,-2.006,0;3.4678,-.0008,0;6.7155,2.8768,0;4.9804,2.8791,0;2.5981,-.5048,0;5.8516,3.3805,0;4.3332,-.502,0;2.5937,-1.5099,0;5.8458,1.3754,0;6.717,1.8768,0;4.9731,1.874,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.8573,5.3833,0;1.7327,-.0036,0;5.8544,4.3805,0;5.8573,5.3805,0;.8674,1.5027,0;0,2.0102,0;5.8601,6.3805,0;4.3597,6.2508,0;-1.7349,2.0002,0;4.3548,4.5187,0;1.7285,-2.0113,0;5.8474,.3754,0;7.5831,1.3768,0;4.1063,1.3752,0;4.7714,-1.7507,0;3.4702,-2.506,0;3.4677,.4992,0;7.1489,3.1262,0;4.5484,3.131,0;0,-.5,0;-1.3001,.247,0;1.4821,-.4363,0;1.9833,.4291,0;6.3544,4.3791,0;5.3544,4.3819,0;6.3573,5.3791,0;0,2.5102,0;6.3601,6.3791,0;5.3601,6.3819,0;5.8615,6.8805,0;1.7293,-2.5113,0;
Duplicates	CHEMBL111892_p0_t1;CHEMBL111892_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t1.sdf