CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02178 (2438)

Formula C₈H₈O

MW 120.15

InChIKey DTUQWGWMVIHBKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.428

PSA 17.07

MR 36.415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.14147

PM7_Total_Energy_ev -1385.31827

PM7_Electronic_Energy_ev -6322.50265

PM7_Dipole_Debye 2.97311

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 161.67

PM7_COSMO_Volue_cubic_ang 158.23

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 9.721

PM7_Global_Hardness_ev 4.8605

PM7_Global_Softness_ev 0.20574015019030964

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.215125

PM7_Electrophilicity_ev 2.2334060539039196

OPENEYE_Name 2-phenylacetaldehyde

SMILES c1ccc(cc1)CC=O

Canonical_SMILES O=CCc1ccccc1

InChI 1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

InChI_3D 1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

AuxInfo 1/0/N:1,2,3,4,5,8,7,6,9/E:(2,3)(4,5)/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s1;s2;s3;s4;s5;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.2604,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates DB02178

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02178.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02178.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02178.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	DTUQWGWMVIHBKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.428
PSA	17.07
MR	36.415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.14147
PM7_Total_Energy_ev	-1385.31827
PM7_Electronic_Energy_ev	-6322.50265
PM7_Dipole_Debye	2.97311
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	161.67
PM7_COSMO_Volue_cubic_ang	158.23
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	9.721
PM7_Global_Hardness_ev	4.8605
PM7_Global_Softness_ev	0.20574015019030964
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.215125
PM7_Electrophilicity_ev	2.2334060539039196
OPENEYE_Name	2-phenylacetaldehyde
SMILES	c1ccc(cc1)CC=O
Canonical_SMILES	O=CCc1ccccc1
InChI	1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI_3D	1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
AuxInfo	1/0/N:1,2,3,4,5,8,7,6,9/E:(2,3)(4,5)/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s1;s2;s3;s4;s5;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.2604,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	DB02178
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02178.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02178.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02178.sdf