CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189883_t0 (103996)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey RWMGQGIAEZVPKY-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.1806

PSA 37.3

MR 47.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.34467

PM7_Total_Energy_ev -1980.76066

PM7_Electronic_Energy_ev -10252.09318

PM7_Dipole_Debye 3.27901

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 210.27

PM7_COSMO_Volue_cubic_ang 212.21

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 9.789

PM7_Global_Hardness_ev 4.8945

PM7_Global_Softness_ev 0.20431096128307283

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.223625

PM7_Electrophilicity_ev 2.412375140463786

OPENEYE_Name 1-hydroxy-4-phenyl-butan-2-one

SMILES c1ccc(cc1)CCC(=O)CO

Canonical_SMILES OCC(=O)CCc1ccccc1

InChI 1/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2

InChI_3D 1S/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,10,6,7,12,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;d7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.866,5.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-2.1651,5.7604,0;

Duplicates ChEBI189883_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	RWMGQGIAEZVPKY-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.1806
PSA	37.3
MR	47.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.34467
PM7_Total_Energy_ev	-1980.76066
PM7_Electronic_Energy_ev	-10252.09318
PM7_Dipole_Debye	3.27901
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	210.27
PM7_COSMO_Volue_cubic_ang	212.21
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	9.789
PM7_Global_Hardness_ev	4.8945
PM7_Global_Softness_ev	0.20431096128307283
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.223625
PM7_Electrophilicity_ev	2.412375140463786
OPENEYE_Name	1-hydroxy-4-phenyl-butan-2-one
SMILES	c1ccc(cc1)CCC(=O)CO
Canonical_SMILES	OCC(=O)CCc1ccccc1
InChI	1/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChI_3D	1S/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,10,6,7,12,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;d7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.866,5.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-2.1651,5.7604,0;
Duplicates	ChEBI189883_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t0.sdf