CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180410 (96262)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey WFWKNGZODAOLEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.8267

PSA 26.3

MR 47.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.13933

PM7_Total_Energy_ev -1980.67095

PM7_Electronic_Energy_ev -10479.87637

PM7_Dipole_Debye 2.55336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 207.32

PM7_COSMO_Volue_cubic_ang 216.12

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.2909856609867467

OPENEYE_Name 1-(4-methoxyphenyl)propan-2-one

SMILES c1cc(ccc1CC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)C

InChI 1/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,7,5,6,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI180410

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180410.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	WFWKNGZODAOLEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.8267
PSA	26.3
MR	47.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.13933
PM7_Total_Energy_ev	-1980.67095
PM7_Electronic_Energy_ev	-10479.87637
PM7_Dipole_Debye	2.55336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	207.32
PM7_COSMO_Volue_cubic_ang	216.12
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.2909856609867467
OPENEYE_Name	1-(4-methoxyphenyl)propan-2-one
SMILES	c1cc(ccc1CC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)C
InChI	1/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,7,5,6,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI180410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180410.sdf