CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111892_p7_t0 (12988)

Formula C₂₀H₁₇I₂N₃O₅

MW 633.18

InChIKey DSXXSNNPQQVNCF-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.99

logP 2.7177

PSA 140.41

MR 127.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.08469

PM7_Total_Energy_ev -5164.92318

PM7_Electronic_Energy_ev -42629.99861

PM7_Dipole_Debye 16.80489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 410.42

PM7_COSMO_Volue_cubic_ang 532.56

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.898072044647387

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

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)Cc3ccc(nn3)O)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(nn1)O)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/h23,27H

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: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:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OIIHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.4788,2.9899,0;-2.6112,3.4976,0;;.8674,-.4976,0;-2.6025,1.4924,0;-4.0938,-1.3889,0;-5.8289,-1.4041,0;-1.7349,2.0001,0;-4.9539,-1.899,0;-3.47,1.9899,0;-1.7349,3.0052,0;-4.9746,.1061,0;-4.0997,-.3889,0;-5.8436,-.399,0;0,1.0051,0;1.7348,0,0;-5.9334,-3.9091,0;-.8675,1.5026,0;-4.9437,-2.8989,0;-4.9335,-3.8989,0;.8674,1.5126,0;1.7348,1.0051,0;-4.9232,-4.8988,0;-6.4422,-3.0483,0;-.8718,3.5103,0;2.6001,-.5012,0;-6.4245,-4.7802,0;-4.9804,1.106,0;-3.2374,.1175,0;-6.714,.0933,0;-3.9136,3.2367,0;-2.6156,3.9975,0;-.4327,-.2506,0;.8674,-.9976,0;-2.6003,.9924,0;-3.6586,-1.6351,0;-6.2589,-1.6591,0;-.6187,1.9363,0;-1.1162,1.0689,0;-4.4437,-2.8938,0;-5.4437,-2.9041,0;-4.4335,-3.8938,0;-4.4232,-4.8937,0;-5.4232,-4.904,0;-.8747,4.0103,0;3.0335,-.2518,0;-4.9181,-5.3988,0;

Duplicates CHEMBL111892_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p7_t0.sdf

Formula	C₂₀H₁₇I₂N₃O₅
MW	633.18
InChIKey	DSXXSNNPQQVNCF-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.99
logP	2.7177
PSA	140.41
MR	127.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.08469
PM7_Total_Energy_ev	-5164.92318
PM7_Electronic_Energy_ev	-42629.99861
PM7_Dipole_Debye	16.80489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	410.42
PM7_COSMO_Volue_cubic_ang	532.56
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.898072044647387
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[4-hydroxy-3-[(6-hydroxypyridazin-3-yl)methyl]phenoxy]-3,5-diiodo-phenyl]propanoate
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)Cc3ccc(nn3)O)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(nn1)O)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/h23,27H
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: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:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OIIHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.4788,2.9899,0;-2.6112,3.4976,0;;.8674,-.4976,0;-2.6025,1.4924,0;-4.0938,-1.3889,0;-5.8289,-1.4041,0;-1.7349,2.0001,0;-4.9539,-1.899,0;-3.47,1.9899,0;-1.7349,3.0052,0;-4.9746,.1061,0;-4.0997,-.3889,0;-5.8436,-.399,0;0,1.0051,0;1.7348,0,0;-5.9334,-3.9091,0;-.8675,1.5026,0;-4.9437,-2.8989,0;-4.9335,-3.8989,0;.8674,1.5126,0;1.7348,1.0051,0;-4.9232,-4.8988,0;-6.4422,-3.0483,0;-.8718,3.5103,0;2.6001,-.5012,0;-6.4245,-4.7802,0;-4.9804,1.106,0;-3.2374,.1175,0;-6.714,.0933,0;-3.9136,3.2367,0;-2.6156,3.9975,0;-.4327,-.2506,0;.8674,-.9976,0;-2.6003,.9924,0;-3.6586,-1.6351,0;-6.2589,-1.6591,0;-.6187,1.9363,0;-1.1162,1.0689,0;-4.4437,-2.8938,0;-5.4437,-2.9041,0;-4.4335,-3.8938,0;-4.4232,-4.8937,0;-5.4232,-4.904,0;-.8747,4.0103,0;3.0335,-.2518,0;-4.9181,-5.3988,0;
Duplicates	CHEMBL111892_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111892_p7_t0.sdf