CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189369 (2531431)

Formula C₁₇H₁₁IO₃

MW 390.18

InChIKey ALEZXAZWKJNFPF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.5152

PSA 57.53

MR 91.0833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.64601

PM7_Total_Energy_ev -3345.16717

PM7_Electronic_Energy_ev -21774.15303

PM7_Dipole_Debye 3.28632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 313.31

PM7_COSMO_Volue_cubic_ang 345.09

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.173961102573953

OPENEYE_Name 2-hydroxy-3-iodo-5-(2-naphthyl)benzoic acid

SMILES c1ccc2cc(ccc2c1)c3cc(c(c(c3)I)O)C(=O)O

Canonical_SMILES Ic1cc(cc(c1O)C(=O)O)c1ccc2c(c1)cccc2

InChI 1/C17H11IO3/c18-15-9-13(8-14(16(15)19)17(20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,19H,(H,20,21)/f/h20H

InChI_3D 1S/C17H11IO3/c18-15-9-13(8-14(16(15)19)17(20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,19H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,21,19,18,20/E:(20,21)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,21,19,20,18/rA:32nCCCCCCCCCCCCCCCCCOOOIHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8s9s12;s8;d14;d9s15;s14;d17;s15;s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;5.2063,1.0096,0;4.3406,2.5133,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0744,1.5061,0;6.0756,2.5113,0;5.2087,3.02,0;6.9391,1.0038,0;6.9365,.0038,0;6.9437,3.0077,0;7.8064,1.5015,0;5.2099,4.02,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.2057,.5096,0;3.9071,2.7626,0;6.9457,3.5077,0;8.2388,1.2504,0;

Duplicates CHEMBL5189369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189369.sdf

Formula	C₁₇H₁₁IO₃
MW	390.18
InChIKey	ALEZXAZWKJNFPF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.5152
PSA	57.53
MR	91.0833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.64601
PM7_Total_Energy_ev	-3345.16717
PM7_Electronic_Energy_ev	-21774.15303
PM7_Dipole_Debye	3.28632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	313.31
PM7_COSMO_Volue_cubic_ang	345.09
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.173961102573953
OPENEYE_Name	2-hydroxy-3-iodo-5-(2-naphthyl)benzoic acid
SMILES	c1ccc2cc(ccc2c1)c3cc(c(c(c3)I)O)C(=O)O
Canonical_SMILES	Ic1cc(cc(c1O)C(=O)O)c1ccc2c(c1)cccc2
InChI	1/C17H11IO3/c18-15-9-13(8-14(16(15)19)17(20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,19H,(H,20,21)/f/h20H
InChI_3D	1S/C17H11IO3/c18-15-9-13(8-14(16(15)19)17(20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,19H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,21,19,18,20/E:(20,21)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,21,19,20,18/rA:32nCCCCCCCCCCCCCCCCCOOOIHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8s9s12;s8;d14;d9s15;s14;d17;s15;s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;5.2063,1.0096,0;4.3406,2.5133,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0744,1.5061,0;6.0756,2.5113,0;5.2087,3.02,0;6.9391,1.0038,0;6.9365,.0038,0;6.9437,3.0077,0;7.8064,1.5015,0;5.2099,4.02,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.2057,.5096,0;3.9071,2.7626,0;6.9457,3.5077,0;8.2388,1.2504,0;
Duplicates	CHEMBL5189369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189369.sdf