CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31084 (9111)

Formula C₇H₇IO₂

MW 250.04

InChIKey WPCCNGLWDCQRSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.0054

PSA 29.46

MR 47.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.53165

PM7_Total_Energy_ev -1767.24898

PM7_Electronic_Energy_ev -8160.22337

PM7_Dipole_Debye 2.8429

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 186.74

PM7_COSMO_Volue_cubic_ang 189.19

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.5344080595603877

OPENEYE_Name 2-iodo-6-methoxy-phenol

SMILES c1cc(c(c(c1)I)O)OC

Canonical_SMILES COc1cccc(c1O)I

InChI 1/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3

InChI_3D 1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3

AuxInfo 1/0/N:7,1,3,2,6,4,5,10,8,9/rA:17nCCCCCCCOOIHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;s4s7;s6;s1;s2;s3;s7;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.7365,2.5001,0;

Duplicates ChEBI31084

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31084.sdf

Formula	C₇H₇IO₂
MW	250.04
InChIKey	WPCCNGLWDCQRSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.0054
PSA	29.46
MR	47.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.53165
PM7_Total_Energy_ev	-1767.24898
PM7_Electronic_Energy_ev	-8160.22337
PM7_Dipole_Debye	2.8429
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	186.74
PM7_COSMO_Volue_cubic_ang	189.19
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.5344080595603877
OPENEYE_Name	2-iodo-6-methoxy-phenol
SMILES	c1cc(c(c(c1)I)O)OC
Canonical_SMILES	COc1cccc(c1O)I
InChI	1/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
InChI_3D	1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
AuxInfo	1/0/N:7,1,3,2,6,4,5,10,8,9/rA:17nCCCCCCCOOIHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;s4s7;s6;s1;s2;s3;s7;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.7365,2.5001,0;
Duplicates	ChEBI31084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31084.sdf