CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194007_t0 (107346)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey YBAPAYGZALHJKO-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 7

Unbranched_Chain 2

Chiral_Centers 0

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 0.06

logP 0.8948

PSA 66.76

MR 55.7058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.53458

PM7_Total_Energy_ev -2720.8382

PM7_Electronic_Energy_ev -15246.98605

PM7_Dipole_Debye 1.99741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 248.03

PM7_COSMO_Volue_cubic_ang 254.15

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.3012960885737535

OPENEYE_Name 1-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butan-2-one

SMILES c1cc(c(cc1CCC(=O)CO)OC)O

Canonical_SMILES OCC(=O)CCc1ccc(c(c1)OC)O

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

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

AuxInfo 1/0/N:8,9,1,10,2,3,11,4,7,5,6,14,12,13,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s7;d7;s5;s11;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;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;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;5.1969,-.0088,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;-2.1673,1.7489,0;5.1976,.4912,0;

Duplicates ChEBI194007_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t0.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	YBAPAYGZALHJKO-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	7
Unbranched_Chain	2
Chiral_Centers	0
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	0.06
logP	0.8948
PSA	66.76
MR	55.7058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.53458
PM7_Total_Energy_ev	-2720.8382
PM7_Electronic_Energy_ev	-15246.98605
PM7_Dipole_Debye	1.99741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	248.03
PM7_COSMO_Volue_cubic_ang	254.15
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.3012960885737535
OPENEYE_Name	1-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butan-2-one
SMILES	c1cc(c(cc1CCC(=O)CO)OC)O
Canonical_SMILES	OCC(=O)CCc1ccc(c(c1)OC)O
InChI	1/C11H14O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-6,12,14H,2,4,7H2,1H3
InChI_3D	1S/C11H14O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-6,12,14H,2,4,7H2,1H3
AuxInfo	1/0/N:8,9,1,10,2,3,11,4,7,5,6,14,12,13,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s7;d7;s5;s11;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;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;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;5.1969,-.0088,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;-2.1673,1.7489,0;5.1976,.4912,0;
Duplicates	ChEBI194007_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t0.sdf