CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194011 (107351)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey NULBEPOZYDYWOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.931

PSA 55.76

MR 61.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.64726

PM7_Total_Energy_ev -2870.56307

PM7_Electronic_Energy_ev -17277.67081

PM7_Dipole_Debye 2.87367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 265.73

PM7_COSMO_Volue_cubic_ang 273.4

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.0190299145299146

OPENEYE_Name 4-(4-hydroxy-3,5-dimethoxy-phenyl)butan-2-one

SMILES c1c(cc(c(c1OC)O)OC)CCC(=O)C

Canonical_SMILES COc1cc(CCC(=O)C)cc(c1O)OC

InChI 1/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3

InChI_3D 1S/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3

AuxInfo 1/0/N:8,9,10,12,11,1,2,7,3,4,5,6,13,14,15,16/E:(2,3)(6,7)(10,11)(15,16)/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;;s3;s7s11;d7;s6;s4s9;s5s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;.866,-3.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;

Duplicates ChEBI194011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194011.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	NULBEPOZYDYWOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.931
PSA	55.76
MR	61.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.64726
PM7_Total_Energy_ev	-2870.56307
PM7_Electronic_Energy_ev	-17277.67081
PM7_Dipole_Debye	2.87367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	265.73
PM7_COSMO_Volue_cubic_ang	273.4
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.0190299145299146
OPENEYE_Name	4-(4-hydroxy-3,5-dimethoxy-phenyl)butan-2-one
SMILES	c1c(cc(c(c1OC)O)OC)CCC(=O)C
Canonical_SMILES	COc1cc(CCC(=O)C)cc(c1O)OC
InChI	1/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3
InChI_3D	1S/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3
AuxInfo	1/0/N:8,9,10,12,11,1,2,7,3,4,5,6,13,14,15,16/E:(2,3)(6,7)(10,11)(15,16)/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;;s3;s7s11;d7;s6;s4s9;s5s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;.866,-3.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;
Duplicates	ChEBI194011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194011.sdf