CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193738 (107050)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey RHYRNDCNDMRDTQ-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 5

Unbranched_Chain 2

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 0.22

logP 1.6194

PSA 57.53

MR 50.075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.30024

PM7_Total_Energy_ev -2276.57045

PM7_Electronic_Energy_ev -12106.05253

PM7_Dipole_Debye 4.17481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 217.87

PM7_COSMO_Volue_cubic_ang 223.45

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 2.398263557422969

OPENEYE_Name 4-(2,4-dihydroxyphenyl)butan-2-one

SMILES c1cc(cc(c1CCC(=O)C)O)O

Canonical_SMILES CC(=O)CCc1ccc(cc1O)O

InChI 1/C10H12O3/c1-7(11)2-3-8-4-5-9(12)6-10(8)13/h4-6,12-13H,2-3H2,1H3

InChI_3D 1S/C10H12O3/c1-7(11)2-3-8-4-5-9(12)6-10(8)13/h4-6,12-13H,2-3H2,1H3

AuxInfo 1/0/N:8,10,9,1,2,3,7,4,5,6,11,12,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4;s7s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.47,2.995,0;-3.4729,3.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-4.3345,2.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9729,3.9935,0;-2.9729,3.9965,0;-3.4744,4.495,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-2.8512,2.0638,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI193738

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193738.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	RHYRNDCNDMRDTQ-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	5
Unbranched_Chain	2
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	0.22
logP	1.6194
PSA	57.53
MR	50.075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.30024
PM7_Total_Energy_ev	-2276.57045
PM7_Electronic_Energy_ev	-12106.05253
PM7_Dipole_Debye	4.17481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	217.87
PM7_COSMO_Volue_cubic_ang	223.45
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	2.398263557422969
OPENEYE_Name	4-(2,4-dihydroxyphenyl)butan-2-one
SMILES	c1cc(cc(c1CCC(=O)C)O)O
Canonical_SMILES	CC(=O)CCc1ccc(cc1O)O
InChI	1/C10H12O3/c1-7(11)2-3-8-4-5-9(12)6-10(8)13/h4-6,12-13H,2-3H2,1H3
InChI_3D	1S/C10H12O3/c1-7(11)2-3-8-4-5-9(12)6-10(8)13/h4-6,12-13H,2-3H2,1H3
AuxInfo	1/0/N:8,10,9,1,2,3,7,4,5,6,11,12,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4;s7s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.47,2.995,0;-3.4729,3.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-4.3345,2.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9729,3.9935,0;-2.9729,3.9965,0;-3.4744,4.495,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-2.8512,2.0638,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI193738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193738.sdf