CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9126 (4108)

Formula C₇H₆O₃

MW 138.12

InChIKey LUSZGTFNYDARNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.1209

PSA 38.69

MR 34.528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.83595

PM7_Total_Energy_ev -1825.52602

PM7_Electronic_Energy_ev -8234.07341

PM7_Dipole_Debye 1.26388

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 154.96

PM7_COSMO_Volue_cubic_ang 149.04

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.3682272966647164

OPENEYE_Name 1,3-benzodioxol-5-ol

SMILES c1cc(cc2c1OCO2)O

Canonical_SMILES Oc1ccc2c(c1)OCO2

InChI 1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChI_3D 1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

AuxInfo 1/0/N:2,1,3,7,6,4,5,10,8,9/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5s7;s6;s1;s2;s3;s7;s7;s10;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.8646,-2.007,0;

Duplicates ChEBI9126

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9126.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	LUSZGTFNYDARNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.1209
PSA	38.69
MR	34.528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.83595
PM7_Total_Energy_ev	-1825.52602
PM7_Electronic_Energy_ev	-8234.07341
PM7_Dipole_Debye	1.26388
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	154.96
PM7_COSMO_Volue_cubic_ang	149.04
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.3682272966647164
OPENEYE_Name	1,3-benzodioxol-5-ol
SMILES	c1cc(cc2c1OCO2)O
Canonical_SMILES	Oc1ccc2c(c1)OCO2
InChI	1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
InChI_3D	1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
AuxInfo	1/0/N:2,1,3,7,6,4,5,10,8,9/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5s7;s6;s1;s2;s3;s7;s7;s10;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.8646,-2.007,0;
Duplicates	ChEBI9126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9126.sdf