CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI287979 (108714)

Formula C₇H₅IO₂

MW 248.02

InChIKey CJNZAXGUTKBIHP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.9894

PSA 37.3

MR 46.1183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.08829

PM7_Total_Energy_ev -1741.05583

PM7_Electronic_Energy_ev -7673.14461

PM7_Dipole_Debye 3.41149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 179.48

PM7_COSMO_Volue_cubic_ang 183.91

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.0190920329670328

OPENEYE_Name 2-iodobenzoic acid

SMILES c1ccc(c(c1)C(=O)O)I

Canonical_SMILES OC(=O)c1ccccc1I

InChI 1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H

InChI_3D 1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:1,2,3,4,5,6,7,10,9,8/rA:15nCCCCCCCOOIHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates ChEBI287979

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000287750-0000287999/ChEBI287979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000287750-0000287999/ChEBI287979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000287750-0000287999/ChEBI287979.sdf

Formula	C₇H₅IO₂
MW	248.02
InChIKey	CJNZAXGUTKBIHP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.9894
PSA	37.3
MR	46.1183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.08829
PM7_Total_Energy_ev	-1741.05583
PM7_Electronic_Energy_ev	-7673.14461
PM7_Dipole_Debye	3.41149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	179.48
PM7_COSMO_Volue_cubic_ang	183.91
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.0190920329670328
OPENEYE_Name	2-iodobenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)I
Canonical_SMILES	OC(=O)c1ccccc1I
InChI	1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:1,2,3,4,5,6,7,10,9,8/rA:15nCCCCCCCOOIHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	ChEBI287979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000287750-0000287999/ChEBI287979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000287750-0000287999/ChEBI287979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000287750-0000287999/ChEBI287979.sdf