CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109608_t0 (10335)

Formula C₂₁H₁₄IN₇O₅

MW 571.29

InChIKey ISWGREPYHLFWTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.64

logP 4.8297

PSA 151.99

MR 136.378

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.43605

PM7_Total_Energy_ev -5763.81693

PM7_Electronic_Energy_ev -44318.95457

PM7_Dipole_Debye 3.34447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 477.33

PM7_COSMO_Volue_cubic_ang 532.86

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -5.496

PM7_Electronigativity_ev 5.496

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 4.1583171806167405

OPENEYE_Name 3-[(3-azido-5-iodo-phenyl)methyl]-1-[(~{E})-[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione

SMILES c1cc(ccc1c2ccc(o2)C=NN3C(=O)N(C(=O)C3)Cc4cc(cc(c4)I)N=[N+]=[N-])[N+](=O)[O-]

Canonical_SMILES N=[N]=Nc1cc(cc(c1)I)CN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)[N](=O)O

InChI 1/C21H14IN7O5/c22-15-7-13(8-16(9-15)25-26-23)11-27-20(30)12-28(21(27)31)24-10-18-5-6-19(34-18)14-1-3-17(4-2-14)29(32)33/h1-10H,11-12H2

InChI_3D 1S/C21H16IN7O5/c22-15-7-13(8-16(9-15)25-26-23)11-27-20(30)12-28(21(27)31)24-10-18-5-6-19(34-18)14-1-3-17(4-2-14)29(32)33/h1-10,23H,11-12H2,(H,32,33)/b24-10+

AuxInfo 1/0/N:1,2,3,4,6,5,8,7,9,19,21,20,11,10,14,12,13,16,15,17,18,34,22,24,23,25,26,27,28,30,31,29,32,33/E:(1,2)(3,4)(32,33)/CRV:26.5,29.5/rA:48nCCCCCCCCCCCCCCCCCCCCCN-NNN+NNN+O-OOOOIHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;s1d2;d7s8;s7d9;s3d4;d8s9;d5s10;d6;;;s16;s17;s11;;s12;w19;d22d23;s17s18s21;s18s20s24;s13;s28;d17;d18;d28;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;s21;/rC:.2995,7.3052,0;1.7066,6.2901,0;.8876,8.1204,0;2.2947,7.1053,0;-.873,5.5829,0;-1.1797,4.6296,0;1.7687,-2.5331,0;3.1751,-1.5169,0;3.352,-3.2429,0;.712,6.3942,0;2.1751,-1.6194,0;2.352,-3.3453,0;1.8882,8.0246,0;3.7686,-2.3281,0;.1269,5.5833,0;-.3691,4.0413,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;1.5883,-.8097,0;3.1106,-5.88,0;1.9416,-4.2572,0;.4992,2.5426,0;2.5261,-5.0686,0;1.0014,0,0;.5007,1.5426,0;2.4733,8.8356,0;2.0635,9.7478,0;-.5889,-.8082,0;2.2646,1.2597,0;3.4681,8.7344,0;.4421,4.6338,0;4.7634,-2.2262,0;-.198,7.3551,0;1.9108,5.8337,0;.6814,8.5759,0;2.792,7.0533,0;-1.1676,5.987,0;-1.655,4.4742,0;1.2713,-2.584,0;3.3783,-1.0601,0;3.6436,-3.649,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.1834,-1.1031,0;1.9931,-.5163,0;

Duplicates CHEMBL109608_t0;CHEMBL469543_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109608_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109608_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109608_t0.sdf

Formula	C₂₁H₁₄IN₇O₅
MW	571.29
InChIKey	ISWGREPYHLFWTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.64
logP	4.8297
PSA	151.99
MR	136.378
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.43605
PM7_Total_Energy_ev	-5763.81693
PM7_Electronic_Energy_ev	-44318.95457
PM7_Dipole_Debye	3.34447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	477.33
PM7_COSMO_Volue_cubic_ang	532.86
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-5.496
PM7_Electronigativity_ev	5.496
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	4.1583171806167405
OPENEYE_Name	3-[(3-azido-5-iodo-phenyl)methyl]-1-[(~{E})-[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione
SMILES	c1cc(ccc1c2ccc(o2)C=NN3C(=O)N(C(=O)C3)Cc4cc(cc(c4)I)N=[N+]=[N-])[N+](=O)[O-]
Canonical_SMILES	N=[N]=Nc1cc(cc(c1)I)CN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)[N](=O)O
InChI	1/C21H14IN7O5/c22-15-7-13(8-16(9-15)25-26-23)11-27-20(30)12-28(21(27)31)24-10-18-5-6-19(34-18)14-1-3-17(4-2-14)29(32)33/h1-10H,11-12H2
InChI_3D	1S/C21H16IN7O5/c22-15-7-13(8-16(9-15)25-26-23)11-27-20(30)12-28(21(27)31)24-10-18-5-6-19(34-18)14-1-3-17(4-2-14)29(32)33/h1-10,23H,11-12H2,(H,32,33)/b24-10+
AuxInfo	1/0/N:1,2,3,4,6,5,8,7,9,19,21,20,11,10,14,12,13,16,15,17,18,34,22,24,23,25,26,27,28,30,31,29,32,33/E:(1,2)(3,4)(32,33)/CRV:26.5,29.5/rA:48nCCCCCCCCCCCCCCCCCCCCCN-NNN+NNN+O-OOOOIHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;s1d2;d7s8;s7d9;s3d4;d8s9;d5s10;d6;;;s16;s17;s11;;s12;w19;d22d23;s17s18s21;s18s20s24;s13;s28;d17;d18;d28;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;s21;/rC:.2995,7.3052,0;1.7066,6.2901,0;.8876,8.1204,0;2.2947,7.1053,0;-.873,5.5829,0;-1.1797,4.6296,0;1.7687,-2.5331,0;3.1751,-1.5169,0;3.352,-3.2429,0;.712,6.3942,0;2.1751,-1.6194,0;2.352,-3.3453,0;1.8882,8.0246,0;3.7686,-2.3281,0;.1269,5.5833,0;-.3691,4.0413,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;1.5883,-.8097,0;3.1106,-5.88,0;1.9416,-4.2572,0;.4992,2.5426,0;2.5261,-5.0686,0;1.0014,0,0;.5007,1.5426,0;2.4733,8.8356,0;2.0635,9.7478,0;-.5889,-.8082,0;2.2646,1.2597,0;3.4681,8.7344,0;.4421,4.6338,0;4.7634,-2.2262,0;-.198,7.3551,0;1.9108,5.8337,0;.6814,8.5759,0;2.792,7.0533,0;-1.1676,5.987,0;-1.655,4.4742,0;1.2713,-2.584,0;3.3783,-1.0601,0;3.6436,-3.649,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.1834,-1.1031,0;1.9931,-.5163,0;
Duplicates	CHEMBL109608_t0;CHEMBL469543_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109608_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109608_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109608_t0.sdf