CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111881_p7 (12974)

Formula C₂₂H₂₀I₂N₂O₄

MW 630.22

InChIKey ABJSPNSDKAKUHE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 4.3855

PSA 120.42

MR 134.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.12088

PM7_Total_Energy_ev -4971.24736

PM7_Electronic_Energy_ev -42889.31017

PM7_Dipole_Debye 11.75561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 400.49

PM7_COSMO_Volue_cubic_ang 537.19

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.2800503515821195

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

SMILES c1cc(ccc1Cc2cc(ccc2O)Oc3c(cc(cc3I)CC(C(=O)[O-])[NH3+])I)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(cc1)N)O)[NH3+]

InChI 1/C22H20I2N2O4/c23-17-8-13(10-19(26)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(25)4-2-12/h1-6,8-9,11,19,27H,7,10,25-26H2,(H,28,29)/f/h26H

InChI_3D 1S/C22H20I2N2O4/c23-17-8-13(10-19(26)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(25)4-2-12/h1-6,8-9,11,19,27H,7,10,25-26H2,(H,28,29)/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,20,8,9,21,7,10,12,11,13,14,17,18,22,15,16,19,29,30,23,24,26,25,27,28/E:(1,2)(3,4)(8,9)(17,18)(23,24)(28,29)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OIIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;s7;d8s9;s3d4;s5d7;s6d11;;s8d16;d9s16;;s10s11;s12;s19s21;s13;s22;d19;s15;s19;s14s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,-4.0051,0;.8631,-3.5051,0;-.872,-2.5,0;-4.1133,-2.3602,0;-4.9897,-3.8578,0;;0,-2,0;-4.9838,-2.8526,0;0,2.0104,0;-.8721,-3.5001,0;.872,-2.5,0;-3.2547,-3.868,0;-3.2488,-2.8628,0;-4.1252,-4.3706,0;-7.2148,-2.7022,0;0,-1,0;-5.8461,-2.3463,0;-6.7084,-1.8399,0;0,3.0104,0;-7.5707,-1.3335,0;-6.7211,-3.5719,0;1.7395,-2.0026,0;-8.2147,-2.6949,0;-2.3902,-4.3706,0;-2.3805,-2.3667,0;-4.1311,-5.3706,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,-4.5051,0;1.2946,-3.7577,0;-1.3046,-2.2494,0;-4.1104,-1.8602,0;-5.4249,-4.1039,0;-.5,-1,0;.5,-1,0;-5.5929,-1.9151,0;-6.0993,-2.7774,0;-6.4552,-1.4087,0;-.433,3.2604,0;.433,3.2604,0;-7.3176,-.9024,0;-7.8239,-1.7647,0;2.1717,-2.2538,0;-8.0019,-1.0804,0;

Duplicates CHEMBL111881_p7;CHEMBL1743673_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p7.sdf

Formula	C₂₂H₂₀I₂N₂O₄
MW	630.22
InChIKey	ABJSPNSDKAKUHE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	4.3855
PSA	120.42
MR	134.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.12088
PM7_Total_Energy_ev	-4971.24736
PM7_Electronic_Energy_ev	-42889.31017
PM7_Dipole_Debye	11.75561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	400.49
PM7_COSMO_Volue_cubic_ang	537.19
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.2800503515821195
OPENEYE_Name	(2~{S})-3-[4-[3-[(4-aminophenyl)methyl]-4-hydroxy-phenoxy]-3,5-diiodo-phenyl]-2-azaniumyl-propanoate
SMILES	c1cc(ccc1Cc2cc(ccc2O)Oc3c(cc(cc3I)CC(C(=O)[O-])[NH3+])I)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(cc1)N)O)[NH3+]
InChI	1/C22H20I2N2O4/c23-17-8-13(10-19(26)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(25)4-2-12/h1-6,8-9,11,19,27H,7,10,25-26H2,(H,28,29)/f/h26H
InChI_3D	1S/C22H20I2N2O4/c23-17-8-13(10-19(26)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(25)4-2-12/h1-6,8-9,11,19,27H,7,10,25-26H2,(H,28,29)/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,20,8,9,21,7,10,12,11,13,14,17,18,22,15,16,19,29,30,23,24,26,25,27,28/E:(1,2)(3,4)(8,9)(17,18)(23,24)(28,29)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OIIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;s7;d8s9;s3d4;s5d7;s6d11;;s8d16;d9s16;;s10s11;s12;s19s21;s13;s22;d19;s15;s19;s14s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,-4.0051,0;.8631,-3.5051,0;-.872,-2.5,0;-4.1133,-2.3602,0;-4.9897,-3.8578,0;;0,-2,0;-4.9838,-2.8526,0;0,2.0104,0;-.8721,-3.5001,0;.872,-2.5,0;-3.2547,-3.868,0;-3.2488,-2.8628,0;-4.1252,-4.3706,0;-7.2148,-2.7022,0;0,-1,0;-5.8461,-2.3463,0;-6.7084,-1.8399,0;0,3.0104,0;-7.5707,-1.3335,0;-6.7211,-3.5719,0;1.7395,-2.0026,0;-8.2147,-2.6949,0;-2.3902,-4.3706,0;-2.3805,-2.3667,0;-4.1311,-5.3706,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,-4.5051,0;1.2946,-3.7577,0;-1.3046,-2.2494,0;-4.1104,-1.8602,0;-5.4249,-4.1039,0;-.5,-1,0;.5,-1,0;-5.5929,-1.9151,0;-6.0993,-2.7774,0;-6.4552,-1.4087,0;-.433,3.2604,0;.433,3.2604,0;-7.3176,-.9024,0;-7.8239,-1.7647,0;2.1717,-2.2538,0;-8.0019,-1.0804,0;
Duplicates	CHEMBL111881_p7;CHEMBL1743673_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p7.sdf