CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179659 (95620)

Formula C₉H₁₀O₂

MW 150.18

InChIKey YNPDFBFVMJNGKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.9032

PSA 37.3

MR 43.6255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.89003

PM7_Total_Energy_ev -1831.22762

PM7_Electronic_Energy_ev -9249.78594

PM7_Dipole_Debye 4.205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 186.36

PM7_COSMO_Volue_cubic_ang 186.91

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.7639963520291837

OPENEYE_Name 1-(2-hydroxy-5-methyl-phenyl)ethanone

SMILES c1cc(c(cc1C)C(=O)C)O

Canonical_SMILES Cc1ccc(c(c1)C(=O)C)O

InChI 1/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3

InChI_3D 1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,5,7,4,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;0,-1,0;2.3886,3.3732,0;3.2502,1.8707,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-.433,3.2604,0;

Duplicates ChEBI179659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179659.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	YNPDFBFVMJNGKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.9032
PSA	37.3
MR	43.6255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.89003
PM7_Total_Energy_ev	-1831.22762
PM7_Electronic_Energy_ev	-9249.78594
PM7_Dipole_Debye	4.205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	186.36
PM7_COSMO_Volue_cubic_ang	186.91
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.7639963520291837
OPENEYE_Name	1-(2-hydroxy-5-methyl-phenyl)ethanone
SMILES	c1cc(c(cc1C)C(=O)C)O
Canonical_SMILES	Cc1ccc(c(c1)C(=O)C)O
InChI	1/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
InChI_3D	1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,5,7,4,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;0,-1,0;2.3886,3.3732,0;3.2502,1.8707,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-.433,3.2604,0;
Duplicates	ChEBI179659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179659.sdf