CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109421_t0 (10123)

Formula C₂₃H₁₄F₃IN₆O₅

MW 638.31

InChIKey XOFGIZXGGJYHLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.67

logP 4.6002

PSA 140.5

MR 148.007

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.05206

PM7_Total_Energy_ev -7219.6634

PM7_Electronic_Energy_ev -55853.38882

PM7_Dipole_Debye 3.96198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 511.98

PM7_COSMO_Volue_cubic_ang 586.23

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -5.5015

PM7_Electronigativity_ev 5.5015

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 4.145528318038624

OPENEYE_Name 3-[[3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]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)C5(N=N5)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES Ic1cc(CN2C(=O)CN(C2=O)/N=C/c2ccc(o2)c2ccc(cc2)[N](=O)O)cc(c1)[C@@]1(N=N1)C(F)(F)F

InChI 1/C23H14F3IN6O5/c24-23(25,26)22(29-30-22)15-7-13(8-16(27)9-15)11-31-20(34)12-32(21(31)35)28-10-18-5-6-19(38-18)14-1-3-17(4-2-14)33(36)37/h1-10H,11-12H2

InChI_3D 1S/C23H15F3IN6O5/c24-23(25,26)22(29-30-22)15-7-13(8-16(27)9-15)11-31-20(34)12-32(21(31)35)28-10-18-5-6-19(38-18)14-1-3-17(4-2-14)33(36)37/h1-10H,11-12H2,(H,36,37)/b28-10+

AuxInfo 1/0/N:1,2,3,4,6,5,7,9,8,19,22,20,12,10,11,14,13,16,15,17,18,21,23,35,36,37,38,26,24,25,27,28,29,31,32,30,33,34/E:(1,2)(3,4)(24,25,26)(29,30)(36,37)/CRV:33.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOFFFIHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;s1d2;d7s8;s7d9;s3d4;d8s9;d5s10;d6;;;s16;s17;s11;s12;s21;s21;s21d24;w19;s17s18s22;s18s20s26;s13;s29;d17;d18;d29;s15s16;s23;s23;s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s22;s22;/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;3.1699,-1.5174,0;3.3518,-3.243,0;1.7666,-2.5378,0;.712,6.3942,0;3.7603,-2.3246,0;2.1751,-1.6194,0;1.8882,8.0246,0;2.3528,-3.3543,0;.1269,5.5833,0;-.3691,4.0413,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;5.5004,-2.1386,0;1.5883,-.8097,0;5.5681,-1.1409,0;6.4713,-2.3781,0;5.7779,-3.1013,0;.4992,2.5426,0;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;4.5704,-1.0732,0;6.5658,-1.2085,0;5.6357,-.1432,0;1.9463,-4.2679,0;-.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;3.3732,-1.0606,0;3.647,-3.6465,0;1.2692,-2.5887,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.1834,-1.1031,0;1.9931,-.5163,0;

Duplicates CHEMBL109421_t0;CHEMBL109421_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109421_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109421_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109421_t0.sdf

Formula	C₂₃H₁₄F₃IN₆O₅
MW	638.31
InChIKey	XOFGIZXGGJYHLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.67
logP	4.6002
PSA	140.5
MR	148.007
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.05206
PM7_Total_Energy_ev	-7219.6634
PM7_Electronic_Energy_ev	-55853.38882
PM7_Dipole_Debye	3.96198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	511.98
PM7_COSMO_Volue_cubic_ang	586.23
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-5.5015
PM7_Electronigativity_ev	5.5015
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	4.145528318038624
OPENEYE_Name	3-[[3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]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)C5(N=N5)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	Ic1cc(CN2C(=O)CN(C2=O)/N=C/c2ccc(o2)c2ccc(cc2)[N](=O)O)cc(c1)[C@@]1(N=N1)C(F)(F)F
InChI	1/C23H14F3IN6O5/c24-23(25,26)22(29-30-22)15-7-13(8-16(27)9-15)11-31-20(34)12-32(21(31)35)28-10-18-5-6-19(38-18)14-1-3-17(4-2-14)33(36)37/h1-10H,11-12H2
InChI_3D	1S/C23H15F3IN6O5/c24-23(25,26)22(29-30-22)15-7-13(8-16(27)9-15)11-31-20(34)12-32(21(31)35)28-10-18-5-6-19(38-18)14-1-3-17(4-2-14)33(36)37/h1-10H,11-12H2,(H,36,37)/b28-10+
AuxInfo	1/0/N:1,2,3,4,6,5,7,9,8,19,22,20,12,10,11,14,13,16,15,17,18,21,23,35,36,37,38,26,24,25,27,28,29,31,32,30,33,34/E:(1,2)(3,4)(24,25,26)(29,30)(36,37)/CRV:33.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOFFFIHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;s1d2;d7s8;s7d9;s3d4;d8s9;d5s10;d6;;;s16;s17;s11;s12;s21;s21;s21d24;w19;s17s18s22;s18s20s26;s13;s29;d17;d18;d29;s15s16;s23;s23;s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s22;s22;/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;3.1699,-1.5174,0;3.3518,-3.243,0;1.7666,-2.5378,0;.712,6.3942,0;3.7603,-2.3246,0;2.1751,-1.6194,0;1.8882,8.0246,0;2.3528,-3.3543,0;.1269,5.5833,0;-.3691,4.0413,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;5.5004,-2.1386,0;1.5883,-.8097,0;5.5681,-1.1409,0;6.4713,-2.3781,0;5.7779,-3.1013,0;.4992,2.5426,0;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;4.5704,-1.0732,0;6.5658,-1.2085,0;5.6357,-.1432,0;1.9463,-4.2679,0;-.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;3.3732,-1.0606,0;3.647,-3.6465,0;1.2692,-2.5887,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.1834,-1.1031,0;1.9931,-.5163,0;
Duplicates	CHEMBL109421_t0;CHEMBL109421_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109421_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109421_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109421_t0.sdf