CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04619 (4929)

Formula C₈H₈O

MW 120.15

InChIKey KWOLFJPFCHCOCG-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 1

Unbranched_Chain 1

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 1.82

logP 1.8892

PSA 17.07

MR 36.6365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.84778

PM7_Total_Energy_ev -1385.69917

PM7_Electronic_Energy_ev -6348.2984

PM7_Dipole_Debye 3.22148

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 160.39

PM7_COSMO_Volue_cubic_ang 155.81

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 3.022685064935065

OPENEYE_Name 1-phenylethanone

SMILES c1ccc(cc1)C(=O)C

Canonical_SMILES CC(=O)c1ccccc1

InChI 1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

InChI_3D 1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,7,6,9/E:(3,4)(5,6)/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;s8;s8;s8;/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;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;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates DB04619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04619.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04619.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04619.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	KWOLFJPFCHCOCG-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	1
Unbranched_Chain	1
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	1.82
logP	1.8892
PSA	17.07
MR	36.6365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.84778
PM7_Total_Energy_ev	-1385.69917
PM7_Electronic_Energy_ev	-6348.2984
PM7_Dipole_Debye	3.22148
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	160.39
PM7_COSMO_Volue_cubic_ang	155.81
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	3.022685064935065
OPENEYE_Name	1-phenylethanone
SMILES	c1ccc(cc1)C(=O)C
Canonical_SMILES	CC(=O)c1ccccc1
InChI	1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,7,6,9/E:(3,4)(5,6)/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;s8;s8;s8;/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;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;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	DB04619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04619.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04619.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04619.sdf