CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185493_t0 (2527282)

Formula C₁₈H₁₄IN₃O₅

MW 479.23

InChIKey AKCINKGBVGAJGG-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 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.7242

PSA 102.68

MR 101.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.04988

PM7_Total_Energy_ev -4655.61174

PM7_Electronic_Energy_ev -34901.50023

PM7_Dipole_Debye 4.22554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.788

PM7_COSMO_Area_square_ang 371.7

PM7_COSMO_Volue_cubic_ang 420.33

PM7_Electron_Affinity_ev 1.788

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 3.963029478541087

OPENEYE_Name (2~{S},5~{R},6~{R})-5-hydroxy-13-(4-iodoanilino)-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione

SMILES c1cc(ccc1NC2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O)I

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)Nc1ccc(cc1)I

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

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

AuxInfo 1/0/N:3,4,1,2,10,15,14,6,5,13,12,17,9,7,8,11,16,18,27,21,19,20,23,26,22,24,25/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOIHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s7d9;s8s9s18;s5s13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s21;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3.75,0;2.5981,-3.25,0;2.9345,-4.8327,0;1.7321,-1.75,0;.866,-3.25,0;2.5981,-2.25,0;.866,-2.25,0;3.5223,-5.6417,0;5.8746,-3.3146,0;4.9235,-4.6236,0;5.8746,-4.3146,0;4.3357,-3.8146,0;1.94,-4.7281,0;3.3412,-3.9191,0;0,-1.75,0;0,-3.75,0;3.4641,-1.75,0;4.5168,-5.5372,0;4.9235,-3.0056,0;6.2384,-6.0264,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-1.25,0;3.0729,-5.8609,0;3.6601,-6.1223,0;6.3718,-3.3669,0;5.9785,-2.8255,0;5.2581,-4.9952,0;6.3718,-4.2623,0;4.0857,-3.3816,0;-.433,-2,0;6.714,-6.1809,0;

Duplicates CHEMBL5185493_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185493_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185493_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185493_t0.sdf

Formula	C₁₈H₁₄IN₃O₅
MW	479.23
InChIKey	AKCINKGBVGAJGG-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	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.7242
PSA	102.68
MR	101.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.04988
PM7_Total_Energy_ev	-4655.61174
PM7_Electronic_Energy_ev	-34901.50023
PM7_Dipole_Debye	4.22554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.788
PM7_COSMO_Area_square_ang	371.7
PM7_COSMO_Volue_cubic_ang	420.33
PM7_Electron_Affinity_ev	1.788
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	3.963029478541087
OPENEYE_Name	(2~{S},5~{R},6~{R})-5-hydroxy-13-(4-iodoanilino)-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c1cc(ccc1NC2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O)I
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)Nc1ccc(cc1)I
InChI	1/C18H14IN3O5/c19-8-1-3-9(4-2-8)20-10-5-11(23)15-14(16(10)25)21-13-7-26-17-12(24)6-27-18(17)22(13)15/h1-5,12,17-18,20,24H,6-7H2
InChI_3D	1S/C18H14IN3O5/c19-8-1-3-9(4-2-8)20-10-5-11(23)15-14(16(10)25)21-13-7-26-17-12(24)6-27-18(17)22(13)15/h1-5,12,17-18,20,24H,6-7H2/t12-,17-,18+/m1/s1
AuxInfo	1/0/N:3,4,1,2,10,15,14,6,5,13,12,17,9,7,8,11,16,18,27,21,19,20,23,26,22,24,25/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOIHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s7d9;s8s9s18;s5s13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s21;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3.75,0;2.5981,-3.25,0;2.9345,-4.8327,0;1.7321,-1.75,0;.866,-3.25,0;2.5981,-2.25,0;.866,-2.25,0;3.5223,-5.6417,0;5.8746,-3.3146,0;4.9235,-4.6236,0;5.8746,-4.3146,0;4.3357,-3.8146,0;1.94,-4.7281,0;3.3412,-3.9191,0;0,-1.75,0;0,-3.75,0;3.4641,-1.75,0;4.5168,-5.5372,0;4.9235,-3.0056,0;6.2384,-6.0264,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-1.25,0;3.0729,-5.8609,0;3.6601,-6.1223,0;6.3718,-3.3669,0;5.9785,-2.8255,0;5.2581,-4.9952,0;6.3718,-4.2623,0;4.0857,-3.3816,0;-.433,-2,0;6.714,-6.1809,0;
Duplicates	CHEMBL5185493_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185493_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185493_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185493_t0.sdf