CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188925 (103201)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey AMZNYVFIWCPUAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 0.98

logP 1.9172

PSA 57.53

MR 50.6145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.67967

PM7_Total_Energy_ev -2276.83287

PM7_Electronic_Energy_ev -12590.6413

PM7_Dipole_Debye 5.159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 208.76

PM7_COSMO_Volue_cubic_ang 215.4

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.809838838135395

OPENEYE_Name 1-(2,4-dihydroxy-3,5-dimethyl-phenyl)ethanone

SMILES c1c(c(c(c(c1C)O)C)O)C(=O)C

Canonical_SMILES CC(=O)c1cc(C)c(c(c1O)C)O

InChI 1/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3

InChI_3D 1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3

AuxInfo 1/0/N:8,9,10,1,3,4,7,2,6,5,11,13,12/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s4;s7;d7;s5;s6;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI188925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188925.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	AMZNYVFIWCPUAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	0.98
logP	1.9172
PSA	57.53
MR	50.6145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.67967
PM7_Total_Energy_ev	-2276.83287
PM7_Electronic_Energy_ev	-12590.6413
PM7_Dipole_Debye	5.159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	208.76
PM7_COSMO_Volue_cubic_ang	215.4
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.809838838135395
OPENEYE_Name	1-(2,4-dihydroxy-3,5-dimethyl-phenyl)ethanone
SMILES	c1c(c(c(c(c1C)O)C)O)C(=O)C
Canonical_SMILES	CC(=O)c1cc(C)c(c(c1O)C)O
InChI	1/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3
InChI_3D	1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3
AuxInfo	1/0/N:8,9,10,1,3,4,7,2,6,5,11,13,12/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s4;s7;d7;s5;s6;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI188925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188925.sdf