CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190861_s0 (104743)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey HXXSUTHFMAONNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.1876

PSA 46.53

MR 53.6828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.86459

PM7_Total_Energy_ev -2425.78723

PM7_Electronic_Energy_ev -13738.15942

PM7_Dipole_Debye 4.05806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 234.27

PM7_COSMO_Volue_cubic_ang 246.36

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 2.238658576762574

OPENEYE_Name (3~{S})-3-hydroxy-4-(3-methoxyphenyl)butan-2-one

SMILES c1cc(cc(c1)OC)CC(C(=O)C)O

Canonical_SMILES COc1cccc(c1)C[C@@H](C(=O)C)O

InChI 1/C11H14O3/c1-8(12)11(13)7-9-4-3-5-10(6-9)14-2/h3-6,11,13H,7H2,1-2H3

InChI_3D 1S/C11H14O3/c1-8(12)11(13)7-9-4-3-5-10(6-9)14-2/h3-6,11,13H,7H2,1-2H3/t11-/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,4,10,7,5,6,11,12,13,14/rA:28cCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5;s7s10;d7;s11;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;-.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.0994,.3603,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;3.5994,.3596,0;

Duplicates ChEBI190861_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190861_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190861_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190861_s0.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	HXXSUTHFMAONNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.1876
PSA	46.53
MR	53.6828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.86459
PM7_Total_Energy_ev	-2425.78723
PM7_Electronic_Energy_ev	-13738.15942
PM7_Dipole_Debye	4.05806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	234.27
PM7_COSMO_Volue_cubic_ang	246.36
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	2.238658576762574
OPENEYE_Name	(3~{S})-3-hydroxy-4-(3-methoxyphenyl)butan-2-one
SMILES	c1cc(cc(c1)OC)CC(C(=O)C)O
Canonical_SMILES	COc1cccc(c1)C[C@@H](C(=O)C)O
InChI	1/C11H14O3/c1-8(12)11(13)7-9-4-3-5-10(6-9)14-2/h3-6,11,13H,7H2,1-2H3
InChI_3D	1S/C11H14O3/c1-8(12)11(13)7-9-4-3-5-10(6-9)14-2/h3-6,11,13H,7H2,1-2H3/t11-/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,4,10,7,5,6,11,12,13,14/rA:28cCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5;s7s10;d7;s11;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;-.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.0994,.3603,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;3.5994,.3596,0;
Duplicates	ChEBI190861_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190861_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190861_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190861_s0.sdf