CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184205_s0 (98932)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey TWOLVCUEJGJIKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

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 1.26

logP 1.5777

PSA 46.53

MR 58.4898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.13574

PM7_Total_Energy_ev -2575.76758

PM7_Electronic_Energy_ev -14946.46397

PM7_Dipole_Debye 3.74843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 256.4

PM7_COSMO_Volue_cubic_ang 266.54

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.250250111049417

OPENEYE_Name (4~{R})-4-hydroxy-1-(4-methoxyphenyl)pentan-3-one

SMILES c1cc(ccc1CCC(=O)C(C)O)OC

Canonical_SMILES COc1ccc(cc1)CCC(=O)[C@H](O)C

InChI 1/C12H16O3/c1-9(13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3

InChI_3D 1S/C12H16O3/c1-9(13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:8,9,1,2,10,3,4,11,12,5,6,7,14,13,15/E:(3,4)(6,7)/rA:31cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7s10;s7s8;d7;s12;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.7321,-4,0;-.866,3.5104,0;0,-1,0;0,-2,0;.866,-3.5,0;-.866,-3.5,0;.366,-4.366,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-3.567,0;1.4821,-4.433,0;2.1651,-4.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.116,-3.067,0;-.134,-4.366,0;

Duplicates ChEBI184205_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184205_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184205_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184205_s0.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	TWOLVCUEJGJIKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
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	1.26
logP	1.5777
PSA	46.53
MR	58.4898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.13574
PM7_Total_Energy_ev	-2575.76758
PM7_Electronic_Energy_ev	-14946.46397
PM7_Dipole_Debye	3.74843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	256.4
PM7_COSMO_Volue_cubic_ang	266.54
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.250250111049417
OPENEYE_Name	(4~{R})-4-hydroxy-1-(4-methoxyphenyl)pentan-3-one
SMILES	c1cc(ccc1CCC(=O)C(C)O)OC
Canonical_SMILES	COc1ccc(cc1)CCC(=O)[C@H](O)C
InChI	1/C12H16O3/c1-9(13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3
InChI_3D	1S/C12H16O3/c1-9(13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:8,9,1,2,10,3,4,11,12,5,6,7,14,13,15/E:(3,4)(6,7)/rA:31cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7s10;s7s8;d7;s12;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.7321,-4,0;-.866,3.5104,0;0,-1,0;0,-2,0;.866,-3.5,0;-.866,-3.5,0;.366,-4.366,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-3.567,0;1.4821,-4.433,0;2.1651,-4.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.116,-3.067,0;-.134,-4.366,0;
Duplicates	ChEBI184205_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184205_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184205_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184205_s0.sdf