CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185817_t0 (2527619)

Formula C₁₃H₈IN₃O₅

MW 413.13

InChIKey XYZHQOYMVODGQV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 4.4332

PSA 131.91

MR 86.0008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.29997

PM7_Total_Energy_ev -3957.9609

PM7_Electronic_Energy_ev -24357.74747

PM7_Dipole_Debye 4.93121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 322.53

PM7_COSMO_Volue_cubic_ang 347.52

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -5.5085

PM7_Electronigativity_ev 5.5085

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 3.920864743506913

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

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)/f/h19H

InChI_3D 1S/C13H9IN3O5/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)(H,21,22)/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:1,2,3,5,4,6,8,9,10,7,12,11,13,22,14,15,16,20,21,18,17,19/E:(21,22)/CRV:17.5/rA:30nCCCCCCCCCCCCCNNN+O-OOOOIHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s7;s6d11;s7;s8;s9w14;s10;s16;d13;d16;s11;s13;s12;s1;s2;s3;s4;s5;s6;s20;s21;/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;6.4963,1.7456,0;

Duplicates CHEMBL5185817_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t0.sdf

Formula	C₁₃H₈IN₃O₅
MW	413.13
InChIKey	XYZHQOYMVODGQV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	4.4332
PSA	131.91
MR	86.0008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.29997
PM7_Total_Energy_ev	-3957.9609
PM7_Electronic_Energy_ev	-24357.74747
PM7_Dipole_Debye	4.93121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	322.53
PM7_COSMO_Volue_cubic_ang	347.52
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-5.5085
PM7_Electronigativity_ev	5.5085
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	3.920864743506913
OPENEYE_Name	2-hydroxy-3-iodo-5-[(~{E})-(3-nitrophenyl)azo]benzoic acid
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)/f/h19H
InChI_3D	1S/C13H9IN3O5/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)(H,21,22)/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:1,2,3,5,4,6,8,9,10,7,12,11,13,22,14,15,16,20,21,18,17,19/E:(21,22)/CRV:17.5/rA:30nCCCCCCCCCCCCCNNN+O-OOOOIHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s7;s6d11;s7;s8;s9w14;s10;s16;d13;d16;s11;s13;s12;s1;s2;s3;s4;s5;s6;s20;s21;/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;6.4963,1.7456,0;
Duplicates	CHEMBL5185817_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185817_t0.sdf