CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194003_s0 (107342)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey SMSJXMDZTUDSNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.8932

PSA 66.76

MR 55.7058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.95517

PM7_Total_Energy_ev -2720.96786

PM7_Electronic_Energy_ev -15683.90196

PM7_Dipole_Debye 2.94206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 242.45

PM7_COSMO_Volue_cubic_ang 256.96

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.201995390235417

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

SMILES c1cc(c(cc1CC(C(=O)C)O)OC)O

Canonical_SMILES COc1cc(ccc1O)C[C@@H](C(=O)C)O

InChI 1/C11H14O4/c1-7(12)10(14)5-8-3-4-9(13)11(6-8)15-2/h3-4,6,10,13-14H,5H2,1-2H3

InChI_3D 1S/C11H14O4/c1-7(12)10(14)5-8-3-4-9(13)11(6-8)15-2/h3-4,6,10,13-14H,5H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:8,9,1,2,10,3,7,4,5,11,6,12,13,14,15/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;d7;s5;s11;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;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;-1.735,2.0001,0;3.0994,.3603,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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;-2.1673,1.7489,0;3.5994,.3596,0;

Duplicates ChEBI194003_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194003_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194003_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194003_s0.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	SMSJXMDZTUDSNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.8932
PSA	66.76
MR	55.7058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.95517
PM7_Total_Energy_ev	-2720.96786
PM7_Electronic_Energy_ev	-15683.90196
PM7_Dipole_Debye	2.94206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	242.45
PM7_COSMO_Volue_cubic_ang	256.96
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.201995390235417
OPENEYE_Name	(3~{S})-3-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butan-2-one
SMILES	c1cc(c(cc1CC(C(=O)C)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C[C@@H](C(=O)C)O
InChI	1/C11H14O4/c1-7(12)10(14)5-8-3-4-9(13)11(6-8)15-2/h3-4,6,10,13-14H,5H2,1-2H3
InChI_3D	1S/C11H14O4/c1-7(12)10(14)5-8-3-4-9(13)11(6-8)15-2/h3-4,6,10,13-14H,5H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:8,9,1,2,10,3,7,4,5,11,6,12,13,14,15/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;d7;s5;s11;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;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;-1.735,2.0001,0;3.0994,.3603,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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;-2.1673,1.7489,0;3.5994,.3596,0;
Duplicates	ChEBI194003_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194003_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194003_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194003_s0.sdf