CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18414 (7022)

Formula C₈H₈O₃

MW 152.15

InChIKey SULYEHHGGXARJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.3004

PSA 57.53

MR 40.6825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.08566

PM7_Total_Energy_ev -1976.60694

PM7_Electronic_Energy_ev -9411.91246

PM7_Dipole_Debye 5.11946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 177.17

PM7_COSMO_Volue_cubic_ang 176.26

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 2.8151020768890853

OPENEYE_Name 1-(2,4-dihydroxyphenyl)ethanone

SMILES c1cc(cc(c1C(=O)C)O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)C

InChI 1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

InChI_3D 1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

AuxInfo 1/0/N:8,2,1,3,7,5,4,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.3886,3.3732,0;-3.2502,1.8707,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI18414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18414.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	SULYEHHGGXARJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.3004
PSA	57.53
MR	40.6825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.08566
PM7_Total_Energy_ev	-1976.60694
PM7_Electronic_Energy_ev	-9411.91246
PM7_Dipole_Debye	5.11946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	177.17
PM7_COSMO_Volue_cubic_ang	176.26
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	2.8151020768890853
OPENEYE_Name	1-(2,4-dihydroxyphenyl)ethanone
SMILES	c1cc(cc(c1C(=O)C)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)C
InChI	1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
InChI_3D	1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
AuxInfo	1/0/N:8,2,1,3,7,5,4,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.3886,3.3732,0;-3.2502,1.8707,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI18414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18414.sdf