CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190830_s0 (104713)

Formula C₁₃H₁₈O₃

MW 222.28

InChIKey YVUDKWMRXUYYQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

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 2.02

logP 2.3438

PSA 46.53

MR 63.2968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.67135

PM7_Total_Energy_ev -2725.75911

PM7_Electronic_Energy_ev -16928.60323

PM7_Dipole_Debye 3.86994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 270.6

PM7_COSMO_Volue_cubic_ang 286.85

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 2.1391414361291745

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

SMILES c1cc(ccc1C(CC(=O)C(C)C)O)OC

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

InChI 1/C13H18O3/c1-9(2)12(14)8-13(15)10-4-6-11(16-3)7-5-10/h4-7,9,13,15H,8H2,1-3H3

InChI_3D 1S/C13H18O3/c1-9(2)12(14)8-13(15)10-4-6-11(16-3)7-5-10/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,3,4,11,13,5,6,7,12,14,15,16/E:(1,2)(4,5)(6,7)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s5s11;s7s8s9;d7;s12;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;-1.634,-3.116,0;-3.366,-2.116,0;-.866,3.5104,0;-1,-1.75,0;0,-1.75,0;-2.5,-2.616,0;-2.5,-.884,0;0,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.384,-2.683,0;-1.884,-3.549,0;-1.201,-3.366,0;-3.616,-2.549,0;-3.116,-1.683,0;-3.799,-1.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1,-1.25,0;-1,-2.25,0;.5,-1.75,0;-2.75,-3.049,0;.433,-3,0;

Duplicates ChEBI190830_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190830_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190830_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190830_s0.sdf

Formula	C₁₃H₁₈O₃
MW	222.28
InChIKey	YVUDKWMRXUYYQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
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	2.02
logP	2.3438
PSA	46.53
MR	63.2968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.67135
PM7_Total_Energy_ev	-2725.75911
PM7_Electronic_Energy_ev	-16928.60323
PM7_Dipole_Debye	3.86994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	270.6
PM7_COSMO_Volue_cubic_ang	286.85
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	2.1391414361291745
OPENEYE_Name	(1~{S})-1-hydroxy-1-(4-methoxyphenyl)-4-methyl-pentan-3-one
SMILES	c1cc(ccc1C(CC(=O)C(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H](CC(=O)C(C)C)O
InChI	1/C13H18O3/c1-9(2)12(14)8-13(15)10-4-6-11(16-3)7-5-10/h4-7,9,13,15H,8H2,1-3H3
InChI_3D	1S/C13H18O3/c1-9(2)12(14)8-13(15)10-4-6-11(16-3)7-5-10/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,3,4,11,13,5,6,7,12,14,15,16/E:(1,2)(4,5)(6,7)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s5s11;s7s8s9;d7;s12;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;-1.634,-3.116,0;-3.366,-2.116,0;-.866,3.5104,0;-1,-1.75,0;0,-1.75,0;-2.5,-2.616,0;-2.5,-.884,0;0,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.384,-2.683,0;-1.884,-3.549,0;-1.201,-3.366,0;-3.616,-2.549,0;-3.116,-1.683,0;-3.799,-1.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1,-1.25,0;-1,-2.25,0;.5,-1.75,0;-2.75,-3.049,0;.433,-3,0;
Duplicates	ChEBI190830_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190830_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190830_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190830_s0.sdf