CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39813 (12817)

Formula C₇H₇I

MW 218.04

InChIKey RINOYHWVBUKAQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 2.5996

PSA 0

MR 44.125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.07186

PM7_Total_Energy_ev -1177.57921

PM7_Electronic_Energy_ev -5219.32423

PM7_Dipole_Debye 2.09856

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 166.77

PM7_COSMO_Volue_cubic_ang 168.17

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.3505084839650148

OPENEYE_Name 1-iodo-2-methyl-benzene

SMILES c1ccc(c(c1)C)I

Canonical_SMILES Cc1ccccc1I

InChI 1/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

InChI_3D 1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/rA:15nCCCCCCCIHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;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;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI39813

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39813.sdf

Formula	C₇H₇I
MW	218.04
InChIKey	RINOYHWVBUKAQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	2.5996
PSA	0
MR	44.125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.07186
PM7_Total_Energy_ev	-1177.57921
PM7_Electronic_Energy_ev	-5219.32423
PM7_Dipole_Debye	2.09856
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	166.77
PM7_COSMO_Volue_cubic_ang	168.17
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.3505084839650148
OPENEYE_Name	1-iodo-2-methyl-benzene
SMILES	c1ccc(c(c1)C)I
Canonical_SMILES	Cc1ccccc1I
InChI	1/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChI_3D	1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/rA:15nCCCCCCCIHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;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;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI39813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39813.sdf