CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16579 (5741)

Formula C₇H₈O

MW 108.14

InChIKey RDOXTESZEPMUJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

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 1.82

logP 1.6952

PSA 9.23

MR 32.934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.87028

PM7_Total_Energy_ev -1262.48386

PM7_Electronic_Energy_ev -5580.28434

PM7_Dipole_Debye 1.51067

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 148.83

PM7_COSMO_Volue_cubic_ang 140.39

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.1267581101676463

OPENEYE_Name anisole

SMILES c1ccc(cc1)OC

Canonical_SMILES COc1ccccc1

InChI 1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

InChI_3D 1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/E:(3,4)(5,6)/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI16579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16579.sdf

Formula	C₇H₈O
MW	108.14
InChIKey	RDOXTESZEPMUJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
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	1.82
logP	1.6952
PSA	9.23
MR	32.934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.87028
PM7_Total_Energy_ev	-1262.48386
PM7_Electronic_Energy_ev	-5580.28434
PM7_Dipole_Debye	1.51067
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	148.83
PM7_COSMO_Volue_cubic_ang	140.39
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.1267581101676463
OPENEYE_Name	anisole
SMILES	c1ccc(cc1)OC
Canonical_SMILES	COc1ccccc1
InChI	1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChI_3D	1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/E:(3,4)(5,6)/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI16579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16579.sdf