CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8240 (3685)

Formula C₈H₆O₃

MW 150.13

InChIKey SATCULPHIDQDRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.2278

PSA 35.53

MR 37.8925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.99596

PM7_Total_Energy_ev -1947.96827

PM7_Electronic_Energy_ev -9067.49518

PM7_Dipole_Debye 3.28322

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 168.58

PM7_COSMO_Volue_cubic_ang 165.3

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.05313617934653

OPENEYE_Name 1,3-benzodioxole-5-carbaldehyde

SMILES c1cc2c(cc1C=O)OCO2

Canonical_SMILES O=Cc1ccc2c(c1)OCO2

InChI 1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

InChI_3D 1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,9,10,11/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d7;s5s8;s6s8;s1;s2;s3;s7;s8;s8;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI8240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8240.sdf

Formula	C₈H₆O₃
MW	150.13
InChIKey	SATCULPHIDQDRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.2278
PSA	35.53
MR	37.8925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.99596
PM7_Total_Energy_ev	-1947.96827
PM7_Electronic_Energy_ev	-9067.49518
PM7_Dipole_Debye	3.28322
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	168.58
PM7_COSMO_Volue_cubic_ang	165.3
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.05313617934653
OPENEYE_Name	1,3-benzodioxole-5-carbaldehyde
SMILES	c1cc2c(cc1C=O)OCO2
Canonical_SMILES	O=Cc1ccc2c(c1)OCO2
InChI	1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
InChI_3D	1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,9,10,11/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d7;s5s8;s6s8;s1;s2;s3;s7;s8;s8;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI8240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8240.sdf