CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16355 (5582)

Formula C₇H₇IO

MW 234.04

InChIKey DVQWNQBEUKXONL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.2998

PSA 9.23

MR 45.651

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.93873

PM7_Total_Energy_ev -1472.20568

PM7_Electronic_Energy_ev -6633.40704

PM7_Dipole_Debye 3.36076

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 178.8

PM7_COSMO_Volue_cubic_ang 179.45

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.333167844629697

OPENEYE_Name 1-iodo-2-methoxy-benzene

SMILES c1ccc(c(c1)OC)I

Canonical_SMILES COc1ccccc1I

InChI 1/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

InChI_3D 1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

AuxInfo 1/0/N:7,2,1,4,3,6,5,9,8/rA:16nCCCCCCCOIHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;

Duplicates ChEBI16355

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16355.sdf

Formula	C₇H₇IO
MW	234.04
InChIKey	DVQWNQBEUKXONL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.2998
PSA	9.23
MR	45.651
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.93873
PM7_Total_Energy_ev	-1472.20568
PM7_Electronic_Energy_ev	-6633.40704
PM7_Dipole_Debye	3.36076
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	178.8
PM7_COSMO_Volue_cubic_ang	179.45
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.333167844629697
OPENEYE_Name	1-iodo-2-methoxy-benzene
SMILES	c1ccc(c(c1)OC)I
Canonical_SMILES	COc1ccccc1I
InChI	1/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChI_3D	1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
AuxInfo	1/0/N:7,2,1,4,3,6,5,9,8/rA:16nCCCCCCCOIHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;
Duplicates	ChEBI16355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16355.sdf