CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28341_t0 (8169)

Formula C₈H₈O₂

MW 136.15

InChIKey ZWVHTXAYIKBMEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

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 0.7

logP 0.8616

PSA 37.3

MR 37.7983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.49002

PM7_Total_Energy_ev -1680.71873

PM7_Electronic_Energy_ev -7751.81859

PM7_Dipole_Debye 4.09532

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 169.46

PM7_COSMO_Volue_cubic_ang 165.44

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 9.372

PM7_Global_Hardness_ev 4.686

PM7_Global_Softness_ev 0.21340162185232608

PM7_Chemical_Potential_ev -5.648

PM7_Electronigativity_ev 5.648

PM7_Back_Donation_Energy_ev -1.1715

PM7_Electrophilicity_ev 3.403745625266752

OPENEYE_Name 2-hydroxy-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CO

Canonical_SMILES OCC(=O)c1ccccc1

InChI 1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

InChI_3D 1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s8;s1;s2;s3;s4;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-2.1651,3.7604,0;

Duplicates ChEBI28341_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t0.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	ZWVHTXAYIKBMEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
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	0.7
logP	0.8616
PSA	37.3
MR	37.7983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.49002
PM7_Total_Energy_ev	-1680.71873
PM7_Electronic_Energy_ev	-7751.81859
PM7_Dipole_Debye	4.09532
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	169.46
PM7_COSMO_Volue_cubic_ang	165.44
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	9.372
PM7_Global_Hardness_ev	4.686
PM7_Global_Softness_ev	0.21340162185232608
PM7_Chemical_Potential_ev	-5.648
PM7_Electronigativity_ev	5.648
PM7_Back_Donation_Energy_ev	-1.1715
PM7_Electrophilicity_ev	3.403745625266752
OPENEYE_Name	2-hydroxy-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CO
Canonical_SMILES	OCC(=O)c1ccccc1
InChI	1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
InChI_3D	1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s8;s1;s2;s3;s4;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-2.1651,3.7604,0;
Duplicates	ChEBI28341_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t0.sdf