CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38734 (12466)

Formula C₇H₆O₂

MW 122.12

InChIKey WPPHMBKSJVDIFZ-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 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.5106

PSA 18.46

MR 32.064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.92522

PM7_Total_Energy_ev -1528.00278

PM7_Electronic_Energy_ev -6752.02321

PM7_Dipole_Debye 2.13253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 145.97

PM7_COSMO_Volue_cubic_ang 138.82

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 2.416084424009929

OPENEYE_Name 3~{H}-1,2-benzodioxole

SMILES c1ccc2c(c1)COO2

Canonical_SMILES c1ccc2c(c1)OOC2

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

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

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;s1;s2;s3;s4;s7;s7;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;1.7359,-.0135,0;1.7426,.9968,0;2.6947,-.3321,0;2.7055,1.3026,0;3.294,.4813,0;-.4343,-.2478,0;-.4273,1.2566,0;.8595,-1.0043,0;.8754,2.0067,0;3.126,-.585,0;2.4883,-.7875,0;

Duplicates ChEBI38734

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38734.sdf

Formula	C₇H₆O₂
MW	122.12
InChIKey	WPPHMBKSJVDIFZ-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	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.5106
PSA	18.46
MR	32.064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.92522
PM7_Total_Energy_ev	-1528.00278
PM7_Electronic_Energy_ev	-6752.02321
PM7_Dipole_Debye	2.13253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	145.97
PM7_COSMO_Volue_cubic_ang	138.82
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	2.416084424009929
OPENEYE_Name	3~{H}-1,2-benzodioxole
SMILES	c1ccc2c(c1)COO2
Canonical_SMILES	c1ccc2c(c1)OOC2
InChI	1/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2
InChI_3D	1S/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;s1;s2;s3;s4;s7;s7;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;1.7359,-.0135,0;1.7426,.9968,0;2.6947,-.3321,0;2.7055,1.3026,0;3.294,.4813,0;-.4343,-.2478,0;-.4273,1.2566,0;.8595,-1.0043,0;.8754,2.0067,0;3.126,-.585,0;2.4883,-.7875,0;
Duplicates	ChEBI38734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38734.sdf