CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188522 (102826)

Formula C₈H₈INO₂

MW 277.06

InChIKey MRLVFVTVXSKAMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.2412

PSA 52.32

MR 54.8429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.43131

PM7_Total_Energy_ev -2090.73847

PM7_Electronic_Energy_ev -10415.43107

PM7_Dipole_Debye 4.38295

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 214.34

PM7_COSMO_Volue_cubic_ang 219.68

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.576384073441503

OPENEYE_Name methyl 4-amino-3-iodo-benzoate

SMILES c1cc(c(cc1C(=O)OC)I)N

Canonical_SMILES COC(=O)c1ccc(c(c1)I)N

InChI 1/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3

InChI_3D 1S/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,6,5,7,12,9,10,11/rA:20nCCCCCCCCNOOIHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s5;d7;s7s8;s6;s1;s2;s3;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;-1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI188522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188522.sdf

Formula	C₈H₈INO₂
MW	277.06
InChIKey	MRLVFVTVXSKAMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.2412
PSA	52.32
MR	54.8429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.43131
PM7_Total_Energy_ev	-2090.73847
PM7_Electronic_Energy_ev	-10415.43107
PM7_Dipole_Debye	4.38295
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	214.34
PM7_COSMO_Volue_cubic_ang	219.68
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.576384073441503
OPENEYE_Name	methyl 4-amino-3-iodo-benzoate
SMILES	c1cc(c(cc1C(=O)OC)I)N
Canonical_SMILES	COC(=O)c1ccc(c(c1)I)N
InChI	1/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
InChI_3D	1S/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,6,5,7,12,9,10,11/rA:20nCCCCCCCCNOOIHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s5;d7;s7s8;s6;s1;s2;s3;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;-1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI188522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188522.sdf