CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112355_p0 (13533)

Formula C₁₅H₁₂I₂N₂O₂

MW 506.08

InChIKey PSYOLUOXRAVXSM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 3.4853

PSA 64.85

MR 106.603

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.78092

PM7_Total_Energy_ev -3412.73822

PM7_Electronic_Energy_ev -24072.90377

PM7_Dipole_Debye 3.71091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 308.51

PM7_COSMO_Volue_cubic_ang 381.04

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.6388862923652154

OPENEYE_Name 4-[(4~{R},5~{S})-4-(4-hydroxy-2-iodo-phenyl)-4,5-dihydro-1~{H}-imidazol-5-yl]-3-iodo-phenol

SMILES c1cc(cc(c1C2C(NC=N2)c3ccc(cc3I)O)I)O

Canonical_SMILES Oc1ccc(c(c1)I)[C@H]1N=CN[C@H]1c1ccc(cc1I)O

InChI 1/C15H12I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/f/h18H

InChI_3D 1S/C15H12I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/t14-,15+

AuxInfo 1/1/N:3,4,1,2,5,6,13,9,10,7,8,11,12,14,15,20,21,16,17,18,19/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:4,3,2,1,6,5,13,10,9,8,7,12,11,15,14,21,20,17,16,19,18/rA:33cCCCCCCCCCCCCCCCNNOOIIHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;s7;s8s14;d13s14;s13s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;/rC:-.7118,-1.5823,0;-.6797,3.336,0;-.6082,-2.577,0;-1.1809,4.2013,0;1.1181,-2.4022,0;-2.6848,3.336,0;.1036,-.9946,0;-1.1836,2.4662,0;.3026,-2.9899,0;-2.1809,4.2058,0;1.0227,-1.4015,0;-2.1888,2.4618,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.4019,-3.9849,0;-2.6783,5.0733,0;1.834,-.8169,0;-2.6901,1.5966,0;-1.1681,-1.3779,0;-.1797,3.3359,0;-1.0139,-2.8693,0;-.9302,4.634,0;1.5734,-2.6086,0;-3.1848,3.3383,0;1.7888,1.1058,0;-.4893,-.1031,0;-.7634,.7488,0;.4999,2.0426,0;.8575,-4.1907,0;-3.1783,5.0748,0;

Duplicates CHEMBL112355_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p0.sdf

Formula	C₁₅H₁₂I₂N₂O₂
MW	506.08
InChIKey	PSYOLUOXRAVXSM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	3.4853
PSA	64.85
MR	106.603
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.78092
PM7_Total_Energy_ev	-3412.73822
PM7_Electronic_Energy_ev	-24072.90377
PM7_Dipole_Debye	3.71091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	308.51
PM7_COSMO_Volue_cubic_ang	381.04
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.6388862923652154
OPENEYE_Name	4-[(4~{R},5~{S})-4-(4-hydroxy-2-iodo-phenyl)-4,5-dihydro-1~{H}-imidazol-5-yl]-3-iodo-phenol
SMILES	c1cc(cc(c1C2C(NC=N2)c3ccc(cc3I)O)I)O
Canonical_SMILES	Oc1ccc(c(c1)I)[C@H]1N=CN[C@H]1c1ccc(cc1I)O
InChI	1/C15H12I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/f/h18H
InChI_3D	1S/C15H12I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/t14-,15+
AuxInfo	1/1/N:3,4,1,2,5,6,13,9,10,7,8,11,12,14,15,20,21,16,17,18,19/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:4,3,2,1,6,5,13,10,9,8,7,12,11,15,14,21,20,17,16,19,18/rA:33cCCCCCCCCCCCCCCCNNOOIIHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;s7;s8s14;d13s14;s13s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;/rC:-.7118,-1.5823,0;-.6797,3.336,0;-.6082,-2.577,0;-1.1809,4.2013,0;1.1181,-2.4022,0;-2.6848,3.336,0;.1036,-.9946,0;-1.1836,2.4662,0;.3026,-2.9899,0;-2.1809,4.2058,0;1.0227,-1.4015,0;-2.1888,2.4618,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.4019,-3.9849,0;-2.6783,5.0733,0;1.834,-.8169,0;-2.6901,1.5966,0;-1.1681,-1.3779,0;-.1797,3.3359,0;-1.0139,-2.8693,0;-.9302,4.634,0;1.5734,-2.6086,0;-3.1848,3.3383,0;1.7888,1.1058,0;-.4893,-.1031,0;-.7634,.7488,0;.4999,2.0426,0;.8575,-4.1907,0;-3.1783,5.0748,0;
Duplicates	CHEMBL112355_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p0.sdf