CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192046_t1 (2534401)

Formula C₁₈H₁₄IN₃O₅

MW 479.23

InChIKey AYRMETJDCMXJIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.818

PSA 103.01

MR 101.702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.31096

PM7_Total_Energy_ev -4655.68844

PM7_Electronic_Energy_ev -35358.6017

PM7_Dipole_Debye 4.63207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 369.1

PM7_COSMO_Volue_cubic_ang 421.73

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 3.7247440665102802

OPENEYE_Name (2~{S},5~{R},6~{R},14~{E})-5-hydroxy-14-(4-iodophenyl)imino-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione

SMILES c1cc(ccc1N=C2CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O)I

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)/C(=N/c3ccc(cc3)I)/CC(=O)c2n1

InChI 1/C18H14IN3O5/c19-8-1-3-9(4-2-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2

InChI_3D 1S/C18H14IN3O5/c19-8-1-3-9(4-2-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2/b20-10+/t12-,17-,18+/m1/s1

AuxInfo 1/0/N:3,4,1,2,10,15,14,6,5,13,11,17,9,7,8,12,16,18,27,21,19,20,22,26,23,24,25/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOIHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;s10s12;s9;;;s15s16;s16;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-3.25,0;1.7321,-3.75,0;2.9345,-4.8327,0;1.7321,-1.75,0;2.5981,-2.25,0;.866,-3.25,0;.866,-2.25,0;3.3412,-5.7462,0;.1497,-6.6198,0;1.7589,-6.4507,0;1.0158,-7.1198,0;1.3522,-5.5372,0;3.3412,-3.9191,0;1.94,-4.7281,0;0,-1.75,0;3.4641,-1.75,0;0,-3.75,0;2.7534,-6.5552,0;.3577,-5.6417,0;2.3163,-8.2908,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4107,-1.367,0;2.0534,-1.367,0;3.7557,-5.4666,0;3.6885,-6.1059,0;-.0536,-7.0766,0;-.3258,-6.4653,0;1.9134,-6.9262,0;.7219,-7.5243,0;1.1022,-5.1042,0;2.2123,-8.7799,0;

Duplicates CHEMBL5192046_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192046_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192046_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192046_t1.sdf

Formula	C₁₈H₁₄IN₃O₅
MW	479.23
InChIKey	AYRMETJDCMXJIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.818
PSA	103.01
MR	101.702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.31096
PM7_Total_Energy_ev	-4655.68844
PM7_Electronic_Energy_ev	-35358.6017
PM7_Dipole_Debye	4.63207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	369.1
PM7_COSMO_Volue_cubic_ang	421.73
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	3.7247440665102802
OPENEYE_Name	(2~{S},5~{R},6~{R},14~{E})-5-hydroxy-14-(4-iodophenyl)imino-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione
SMILES	c1cc(ccc1N=C2CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O)I
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)/C(=N/c3ccc(cc3)I)/CC(=O)c2n1
InChI	1/C18H14IN3O5/c19-8-1-3-9(4-2-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2
InChI_3D	1S/C18H14IN3O5/c19-8-1-3-9(4-2-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2/b20-10+/t12-,17-,18+/m1/s1
AuxInfo	1/0/N:3,4,1,2,10,15,14,6,5,13,11,17,9,7,8,12,16,18,27,21,19,20,22,26,23,24,25/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOIHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;s10s12;s9;;;s15s16;s16;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-3.25,0;1.7321,-3.75,0;2.9345,-4.8327,0;1.7321,-1.75,0;2.5981,-2.25,0;.866,-3.25,0;.866,-2.25,0;3.3412,-5.7462,0;.1497,-6.6198,0;1.7589,-6.4507,0;1.0158,-7.1198,0;1.3522,-5.5372,0;3.3412,-3.9191,0;1.94,-4.7281,0;0,-1.75,0;3.4641,-1.75,0;0,-3.75,0;2.7534,-6.5552,0;.3577,-5.6417,0;2.3163,-8.2908,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4107,-1.367,0;2.0534,-1.367,0;3.7557,-5.4666,0;3.6885,-6.1059,0;-.0536,-7.0766,0;-.3258,-6.4653,0;1.9134,-6.9262,0;.7219,-7.5243,0;1.1022,-5.1042,0;2.2123,-8.7799,0;
Duplicates	CHEMBL5192046_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192046_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192046_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192046_t1.sdf