CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28039 (7988)

Formula C₉H₇IO₄

MW 306.06

InChIKey CDAHFUWPMGXLON-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.193

PSA 74.6

MR 57.7338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.93778

PM7_Total_Energy_ev -2604.08283

PM7_Electronic_Energy_ev -13045.79847

PM7_Dipole_Debye 3.11453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 235.14

PM7_COSMO_Volue_cubic_ang 245.71

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 2.9895301386570803

OPENEYE_Name 3-(4-hydroxy-3-iodo-phenyl)-2-oxo-propanoic acid

SMILES c1cc(c(cc1CC(=O)C(=O)O)I)O

Canonical_SMILES OC(=O)C(=O)Cc1ccc(c(c1)I)O

InChI 1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,9,4,6,5,7,8,14,12,10,11,13/E:(13,14)/F:1,2,3,9,4,6,5,7,8,14,12,10,13,11/rA:21nCCCCCCCCCOOOOIHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;d7;d8;s5;s8;s6;s1;s2;s3;s9;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;1.7328,-.0038,0;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;3.4619,-2.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;3.4612,-2.5063,0;

Duplicates ChEBI28039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28039.sdf

Formula	C₉H₇IO₄
MW	306.06
InChIKey	CDAHFUWPMGXLON-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.193
PSA	74.6
MR	57.7338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.93778
PM7_Total_Energy_ev	-2604.08283
PM7_Electronic_Energy_ev	-13045.79847
PM7_Dipole_Debye	3.11453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	235.14
PM7_COSMO_Volue_cubic_ang	245.71
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	2.9895301386570803
OPENEYE_Name	3-(4-hydroxy-3-iodo-phenyl)-2-oxo-propanoic acid
SMILES	c1cc(c(cc1CC(=O)C(=O)O)I)O
Canonical_SMILES	OC(=O)C(=O)Cc1ccc(c(c1)I)O
InChI	1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,9,4,6,5,7,8,14,12,10,11,13/E:(13,14)/F:1,2,3,9,4,6,5,7,8,14,12,10,13,11/rA:21nCCCCCCCCCOOOOIHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;d7;d8;s5;s8;s6;s1;s2;s3;s9;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;1.7328,-.0038,0;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;3.4619,-2.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;3.4612,-2.5063,0;
Duplicates	ChEBI28039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28039.sdf