CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179897_s0 (95814)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey XKKGHYTULRMGQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.7832

PSA 37.3

MR 57.825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.14409

PM7_Total_Energy_ev -2281.11333

PM7_Electronic_Energy_ev -13909.33757

PM7_Dipole_Debye 4.24766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 236.85

PM7_COSMO_Volue_cubic_ang 253.71

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 2.3243211453744492

OPENEYE_Name (2~{S})-2-(2-hydroxy-4-methyl-phenyl)pentan-3-one

SMILES c1cc(c(cc1C)O)C(C(=O)CC)C

Canonical_SMILES CCC(=O)[C@H](c1ccc(cc1O)C)C

InChI 1/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3

InChI_3D 1S/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:9,8,10,11,1,2,3,4,12,5,7,6,13,14/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;;s7s9;s5s7s10;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;1.7328,-.0038,0;-4.3316,1.4925,0;-1.2376,2.8676,0;-3.467,1.995,0;-1.735,2.0001,0;-2.6054,3.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.5829,1.9248,0;-4.7639,1.2412,0;-4.0803,1.0602,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-3.2158,1.5628,0;-3.7183,2.4273,0;-1.9837,1.5664,0;.433,4.0104,0;

Duplicates ChEBI179897_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179897_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179897_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179897_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	XKKGHYTULRMGQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.7832
PSA	37.3
MR	57.825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.14409
PM7_Total_Energy_ev	-2281.11333
PM7_Electronic_Energy_ev	-13909.33757
PM7_Dipole_Debye	4.24766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	236.85
PM7_COSMO_Volue_cubic_ang	253.71
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	2.3243211453744492
OPENEYE_Name	(2~{S})-2-(2-hydroxy-4-methyl-phenyl)pentan-3-one
SMILES	c1cc(c(cc1C)O)C(C(=O)CC)C
Canonical_SMILES	CCC(=O)[C@H](c1ccc(cc1O)C)C
InChI	1/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3
InChI_3D	1S/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:9,8,10,11,1,2,3,4,12,5,7,6,13,14/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;;s7s9;s5s7s10;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;1.7328,-.0038,0;-4.3316,1.4925,0;-1.2376,2.8676,0;-3.467,1.995,0;-1.735,2.0001,0;-2.6054,3.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.5829,1.9248,0;-4.7639,1.2412,0;-4.0803,1.0602,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-3.2158,1.5628,0;-3.7183,2.4273,0;-1.9837,1.5664,0;.433,4.0104,0;
Duplicates	ChEBI179897_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179897_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179897_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179897_s0.sdf