CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178339 (94470)

Formula C₈H₆O₃

MW 150.13

InChIKey ZSCIMKFWMUXNBS-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.0626

PSA 46.53

MR 37.7895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.26267

PM7_Total_Energy_ev -1948.9289

PM7_Electronic_Energy_ev -9179.94723

PM7_Dipole_Debye 5.74652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.817

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 165.86

PM7_COSMO_Volue_cubic_ang 164

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.817

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 3.3614875470192636

OPENEYE_Name 4-hydroxy-3~{H}-isobenzofuran-1-one

SMILES c1cc2c(c(c1)O)COC2=O

Canonical_SMILES O=C1OCc2c1cccc2O

InChI 1/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2

InChI_3D 1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,11,9,10/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;d7;s7s8;s6;s1;s2;s3;s8;s8;s11;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;.435,2.7637,0;

Duplicates ChEBI178339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178339.sdf

Formula	C₈H₆O₃
MW	150.13
InChIKey	ZSCIMKFWMUXNBS-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.0626
PSA	46.53
MR	37.7895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.26267
PM7_Total_Energy_ev	-1948.9289
PM7_Electronic_Energy_ev	-9179.94723
PM7_Dipole_Debye	5.74652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.817
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	165.86
PM7_COSMO_Volue_cubic_ang	164
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.817
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	3.3614875470192636
OPENEYE_Name	4-hydroxy-3~{H}-isobenzofuran-1-one
SMILES	c1cc2c(c(c1)O)COC2=O
Canonical_SMILES	O=C1OCc2c1cccc2O
InChI	1/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2
InChI_3D	1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,11,9,10/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;d7;s7s8;s6;s1;s2;s3;s8;s8;s11;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;.435,2.7637,0;
Duplicates	ChEBI178339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178339.sdf