CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112355_p7 (13534)

Formula C₁₅H₁₃I₂N₂O₂

MW 507.09

InChIKey PSYOLUOXRAVXSM-VKGXSTNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 3.6995

PSA 76.34

MR 107.565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.44745

PM7_Total_Energy_ev -3420.07218

PM7_Electronic_Energy_ev -24524.3868

PM7_Dipole_Debye 12.50122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -4.496

PM7_COSMO_Area_square_ang 309.9

PM7_COSMO_Volue_cubic_ang 383.11

PM7_Electron_Affinity_ev 4.496

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -8.013

PM7_Electronigativity_ev 8.013

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 9.128258316747228

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

SMILES c1cc(cc(c1C2C(NC=[NH+]2)c3ccc(cc3I)O)I)O

Canonical_SMILES Oc1ccc(c(c1)I)[C@H]1[NH]=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)/p+1/fC15H13I2N2O2/h18-19H/q+1

InChI_3D 1S/C15H13I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,18-21H/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:m/E:m/rA:34cCCCCCCCCCCCCCCCN+NOOIIHHHHHHHHHHHHH/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;s16;/rC:1.1005,-2.1475,0;-.6797,3.336,0;1.2042,-3.1422,0;-1.1809,4.2013,0;-.521,-3.327,0;-2.6848,3.336,0;.1814,-1.7406,0;-1.1836,2.4662,0;.3981,-3.734,0;-2.1809,4.2058,0;-.6341,-2.3283,0;-2.1888,2.4618,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.5061,-4.7281,0;-2.6783,5.0733,0;-1.5484,-1.9234,0;-2.6901,1.5966,0;1.5049,-1.8534,0;-.1797,3.3359,0;1.6614,-3.3446,0;-.9302,4.634,0;-.9241,-3.6229,0;-3.1848,3.3383,0;1.7888,1.1058,0;-.4893,-.1031,0;-.7634,.7488,0;.4999,2.0426,0;.1027,-5.0234,0;-3.1783,5.0748,0;1.2948,-.4048,0;

Duplicates CHEMBL112355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p7.sdf

Formula	C₁₅H₁₃I₂N₂O₂
MW	507.09
InChIKey	PSYOLUOXRAVXSM-VKGXSTNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	3.6995
PSA	76.34
MR	107.565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.44745
PM7_Total_Energy_ev	-3420.07218
PM7_Electronic_Energy_ev	-24524.3868
PM7_Dipole_Debye	12.50122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-4.496
PM7_COSMO_Area_square_ang	309.9
PM7_COSMO_Volue_cubic_ang	383.11
PM7_Electron_Affinity_ev	4.496
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-8.013
PM7_Electronigativity_ev	8.013
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	9.128258316747228
OPENEYE_Name	4-[(4~{R},5~{S})-4-(4-hydroxy-2-iodo-phenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-5-yl]-3-iodo-phenol
SMILES	c1cc(cc(c1C2C(NC=[NH+]2)c3ccc(cc3I)O)I)O
Canonical_SMILES	Oc1ccc(c(c1)I)[C@H]1[NH]=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)/p+1/fC15H13I2N2O2/h18-19H/q+1
InChI_3D	1S/C15H13I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,18-21H/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:m/E:m/rA:34cCCCCCCCCCCCCCCCN+NOOIIHHHHHHHHHHHHH/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;s16;/rC:1.1005,-2.1475,0;-.6797,3.336,0;1.2042,-3.1422,0;-1.1809,4.2013,0;-.521,-3.327,0;-2.6848,3.336,0;.1814,-1.7406,0;-1.1836,2.4662,0;.3981,-3.734,0;-2.1809,4.2058,0;-.6341,-2.3283,0;-2.1888,2.4618,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.5061,-4.7281,0;-2.6783,5.0733,0;-1.5484,-1.9234,0;-2.6901,1.5966,0;1.5049,-1.8534,0;-.1797,3.3359,0;1.6614,-3.3446,0;-.9302,4.634,0;-.9241,-3.6229,0;-3.1848,3.3383,0;1.7888,1.1058,0;-.4893,-.1031,0;-.7634,.7488,0;.4999,2.0426,0;.1027,-5.0234,0;-3.1783,5.0748,0;1.2948,-.4048,0;
Duplicates	CHEMBL112355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112355_p7.sdf