CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38732 (12465)

Formula C₇H₆O₂

MW 122.12

InChIKey FTNJQNQLEGKTGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.4153

PSA 18.46

MR 32.505

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.46274

PM7_Total_Energy_ev -1530.14468

PM7_Electronic_Energy_ev -6804.06206

PM7_Dipole_Debye 0.11113

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 145.35

PM7_COSMO_Volue_cubic_ang 138.31

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.2647709320695104

OPENEYE_Name 1,3-benzodioxole

SMILES c1ccc2c(c1)OCO2

Canonical_SMILES C1Oc2c(O1)cccc2

InChI 1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

InChI_3D 1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)(6,7)(8,9)/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;s1;s2;s3;s4;s7;s7;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI38732

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38732.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38732.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38732.sdf

Formula	C₇H₆O₂
MW	122.12
InChIKey	FTNJQNQLEGKTGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.4153
PSA	18.46
MR	32.505
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.46274
PM7_Total_Energy_ev	-1530.14468
PM7_Electronic_Energy_ev	-6804.06206
PM7_Dipole_Debye	0.11113
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	145.35
PM7_COSMO_Volue_cubic_ang	138.31
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.2647709320695104
OPENEYE_Name	1,3-benzodioxole
SMILES	c1ccc2c(c1)OCO2
Canonical_SMILES	C1Oc2c(O1)cccc2
InChI	1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChI_3D	1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)(6,7)(8,9)/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;s1;s2;s3;s4;s7;s7;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI38732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38732.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38732.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38732.sdf