CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111892_p0_t0 (12986)

Formula C₂₀H₁₇I₂N₃O₅

MW 633.18

InChIKey DSXXSNNPQQVNCF-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.28

logP 4.1348

PSA 138.79

MR 126.54

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.3308

PM7_Total_Energy_ev -5166.0193

PM7_Electronic_Energy_ev -43639.4828

PM7_Dipole_Debye 6.00351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 395.94

PM7_COSMO_Volue_cubic_ang 540.87

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 3.340245168762409

OPENEYE_Name (2~{S})-2-amino-3-[4-[4-hydroxy-3-[(6-hydroxypyridazin-3-yl)methyl]phenoxy]-3,5-diiodo-phenyl]propanoic acid

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)Cc3ccc(nn3)O)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(nn1)O)O)N

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/h27-28H

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)/t16-/m0/s1

AuxInfo 1/1/N:3,1,2,4,6,7,19,18,5,9,8,15,10,13,14,20,11,16,12,17,29,30,23,21,22,25,26,24,27,28/E:(5,6)(14,15)(21,22)(28,29)/F:3,1,2,4,6,7,19,18,5,9,8,15,10,13,14,20,11,16,12,17,29,30,23,21,22,25,26,27,24,28/E:(5,6)(14,15)(21,22)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOOOIIHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5;d6s7;s1d5;s2d8;;s6d12;d7s12;s3;s4;;s8s15;s9;s17s19;d15;d16s21;s20;d17;s11;s16;s17;s10s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s23;s23;s25;s26;s27;/rC:-3.4699,3.0054,0;-3.4699,2.0002,0;;.8674,-.4976,0;-1.7349,3.0053,0;-.0011,5.7475,0;-.8642,7.2527,0;-1.7349,2.0001,0;.0049,6.7475,0;-2.6023,3.5028,0;-2.6025,1.4924,0;-1.7362,5.7528,0;-.8672,5.2476,0;-1.7391,6.7579,0;0,1.0051,0;1.7348,0,0;2.2375,6.8715,0;-.8675,1.5026,0;.8731,7.2436,0;1.7414,7.7398,0;.8674,1.5126,0;1.7348,1.0051,0;2.6096,8.2359,0;3.2375,6.8671,0;-2.6025,.4924,0;2.6001,-.5012,0;1.7336,6.0077,0;-2.6022,5.2528,0;-.8687,4.2476,0;-2.6036,7.2605,0;-3.9025,3.2561,0;-3.9037,1.7515,0;-.4327,-.2506,0;.8674,-.9976,0;-1.3022,3.2559,0;.4312,5.4962,0;-.8612,7.7527,0;-1.1162,1.0689,0;-.6187,1.9363,0;1.1212,6.8095,0;.625,7.6778,0;1.4933,8.1739,0;3.0415,7.984,0;2.6118,8.7359,0;-3.0356,.2425,0;3.0335,-.2518,0;1.9817,5.5736,0;

Duplicates CHEMBL111892_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t0.sdf

Formula	C₂₀H₁₇I₂N₃O₅
MW	633.18
InChIKey	DSXXSNNPQQVNCF-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.28
logP	4.1348
PSA	138.79
MR	126.54
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.3308
PM7_Total_Energy_ev	-5166.0193
PM7_Electronic_Energy_ev	-43639.4828
PM7_Dipole_Debye	6.00351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	395.94
PM7_COSMO_Volue_cubic_ang	540.87
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	3.340245168762409
OPENEYE_Name	(2~{S})-2-amino-3-[4-[4-hydroxy-3-[(6-hydroxypyridazin-3-yl)methyl]phenoxy]-3,5-diiodo-phenyl]propanoic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)Cc3ccc(nn3)O)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(nn1)O)O)N
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/h27-28H
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)/t16-/m0/s1
AuxInfo	1/1/N:3,1,2,4,6,7,19,18,5,9,8,15,10,13,14,20,11,16,12,17,29,30,23,21,22,25,26,24,27,28/E:(5,6)(14,15)(21,22)(28,29)/F:3,1,2,4,6,7,19,18,5,9,8,15,10,13,14,20,11,16,12,17,29,30,23,21,22,25,26,27,24,28/E:(5,6)(14,15)(21,22)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOOOIIHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5;d6s7;s1d5;s2d8;;s6d12;d7s12;s3;s4;;s8s15;s9;s17s19;d15;d16s21;s20;d17;s11;s16;s17;s10s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s23;s23;s25;s26;s27;/rC:-3.4699,3.0054,0;-3.4699,2.0002,0;;.8674,-.4976,0;-1.7349,3.0053,0;-.0011,5.7475,0;-.8642,7.2527,0;-1.7349,2.0001,0;.0049,6.7475,0;-2.6023,3.5028,0;-2.6025,1.4924,0;-1.7362,5.7528,0;-.8672,5.2476,0;-1.7391,6.7579,0;0,1.0051,0;1.7348,0,0;2.2375,6.8715,0;-.8675,1.5026,0;.8731,7.2436,0;1.7414,7.7398,0;.8674,1.5126,0;1.7348,1.0051,0;2.6096,8.2359,0;3.2375,6.8671,0;-2.6025,.4924,0;2.6001,-.5012,0;1.7336,6.0077,0;-2.6022,5.2528,0;-.8687,4.2476,0;-2.6036,7.2605,0;-3.9025,3.2561,0;-3.9037,1.7515,0;-.4327,-.2506,0;.8674,-.9976,0;-1.3022,3.2559,0;.4312,5.4962,0;-.8612,7.7527,0;-1.1162,1.0689,0;-.6187,1.9363,0;1.1212,6.8095,0;.625,7.6778,0;1.4933,8.1739,0;3.0415,7.984,0;2.6118,8.7359,0;-3.0356,.2425,0;3.0335,-.2518,0;1.9817,5.5736,0;
Duplicates	CHEMBL111892_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p0_t0.sdf