CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185817_t1 (2527620)

Formula C₁₃H₇IN₃O₅

MW 412.12

InChIKey XYZHQOYMVODGQV-WPVCQMENNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.5418

PSA 128.07

MR 87.5813

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.39606

PM7_Total_Energy_ev -3947.31401

PM7_Electronic_Energy_ev -23923.08998

PM7_Dipole_Debye 17.02958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.034

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 320.07

PM7_COSMO_Volue_cubic_ang 341.29

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 6.034

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -2.8835

PM7_Electronigativity_ev 2.8835

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 1.3195639184256467

OPENEYE_Name 2-hydroxy-3-iodo-5-[(~{E})-(3-nitrophenyl)azo]benzoate

SMILES c1cc(cc(c1)N(=O)=O)N=Nc2cc(c(c(c2)I)O)C(=O)[O-]

Canonical_SMILES O=N(=O)c1cccc(c1)/N=N/c1cc(I)c(c(c1)C(=O)O)O

InChI 1/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-2-1-3-9(4-7)17(21)22/h1-6,18H,(H,19,20)/p-1/fC13H7IN3O5/q-1

InChI_3D 1S/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-2-1-3-9(4-7)17(21)22/h1-6,18H,(H,19,20)/b16-15+

AuxInfo 1/1/N:1,2,3,5,4,6,8,9,10,7,12,11,13,22,14,15,16,20,18,21,17,19/E:(19,20)(21,22)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNNNOOOOO-IHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s7;s6d11;s7;s8;s9w14;s10;d16;d13;d16;s11;s13;s12;s1;s2;s3;s4;s5;s6;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3323,.4912,0;.8675,1.5027,0;3.4648,-1.0115,0;5.1998,-.0063,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;5.1998,-1.0115,0;4.3323,-1.5192,0;6.0651,.495,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;-.866,3.5104,0;6.9319,-.0038,0;.866,3.5104,0;6.0673,-1.5089,0;6.0637,1.495,0;4.3323,-2.5192,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.3323,.9912,0;1.3012,1.7514,0;3.0311,-1.2602,0;6.4996,-1.2576,0;

Duplicates CHEMBL5185817_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t1.sdf

Formula	C₁₃H₇IN₃O₅
MW	412.12
InChIKey	XYZHQOYMVODGQV-WPVCQMENNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.5418
PSA	128.07
MR	87.5813
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.39606
PM7_Total_Energy_ev	-3947.31401
PM7_Electronic_Energy_ev	-23923.08998
PM7_Dipole_Debye	17.02958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.034
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	320.07
PM7_COSMO_Volue_cubic_ang	341.29
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	6.034
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-2.8835
PM7_Electronigativity_ev	2.8835
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	1.3195639184256467
OPENEYE_Name	2-hydroxy-3-iodo-5-[(~{E})-(3-nitrophenyl)azo]benzoate
SMILES	c1cc(cc(c1)N(=O)=O)N=Nc2cc(c(c(c2)I)O)C(=O)[O-]
Canonical_SMILES	O=N(=O)c1cccc(c1)/N=N/c1cc(I)c(c(c1)C(=O)O)O
InChI	1/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-2-1-3-9(4-7)17(21)22/h1-6,18H,(H,19,20)/p-1/fC13H7IN3O5/q-1
InChI_3D	1S/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-2-1-3-9(4-7)17(21)22/h1-6,18H,(H,19,20)/b16-15+
AuxInfo	1/1/N:1,2,3,5,4,6,8,9,10,7,12,11,13,22,14,15,16,20,18,21,17,19/E:(19,20)(21,22)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNNNOOOOO-IHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s7;s6d11;s7;s8;s9w14;s10;d16;d13;d16;s11;s13;s12;s1;s2;s3;s4;s5;s6;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3323,.4912,0;.8675,1.5027,0;3.4648,-1.0115,0;5.1998,-.0063,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;5.1998,-1.0115,0;4.3323,-1.5192,0;6.0651,.495,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;-.866,3.5104,0;6.9319,-.0038,0;.866,3.5104,0;6.0673,-1.5089,0;6.0637,1.495,0;4.3323,-2.5192,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.3323,.9912,0;1.3012,1.7514,0;3.0311,-1.2602,0;6.4996,-1.2576,0;
Duplicates	CHEMBL5185817_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t1.sdf