CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06299 (5779)

Formula C₁₂H₁₁NO₂

MW 201.22

InChIKey NETTXQJYJRFTFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.8515

PSA 42.23

MR 59.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.80179

PM7_Total_Energy_ev -2398.75206

PM7_Electronic_Energy_ev -13883.18811

PM7_Dipole_Debye 5.33027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 229.87

PM7_COSMO_Volue_cubic_ang 240.12

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.6369817950626473

OPENEYE_Name 1-(4-hydroxyphenyl)-5-methyl-pyridin-2-one

SMILES c1cc(ccc1n2cc(ccc2=O)C)O

Canonical_SMILES Oc1ccc(cc1)n1cc(C)ccc1=O

InChI 1/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3

InChI_3D 1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3

AuxInfo 1/0/N:12,7,1,2,3,4,8,9,10,5,6,11,13,15,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s8;s10;s5s9s11;d11;s6;s1;s2;s3;s4;s7;s8;s9;s12;s12;s12;s15;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;0,6.0208,0;-1.3001,3.2573,0;1.3002,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,6.2708,0;

Duplicates DB06299

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06299.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06299.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06299.sdf

Formula	C₁₂H₁₁NO₂
MW	201.22
InChIKey	NETTXQJYJRFTFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.8515
PSA	42.23
MR	59.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.80179
PM7_Total_Energy_ev	-2398.75206
PM7_Electronic_Energy_ev	-13883.18811
PM7_Dipole_Debye	5.33027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	229.87
PM7_COSMO_Volue_cubic_ang	240.12
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.6369817950626473
OPENEYE_Name	1-(4-hydroxyphenyl)-5-methyl-pyridin-2-one
SMILES	c1cc(ccc1n2cc(ccc2=O)C)O
Canonical_SMILES	Oc1ccc(cc1)n1cc(C)ccc1=O
InChI	1/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3
InChI_3D	1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3
AuxInfo	1/0/N:12,7,1,2,3,4,8,9,10,5,6,11,13,15,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s8;s10;s5s9s11;d11;s6;s1;s2;s3;s4;s7;s8;s9;s12;s12;s12;s15;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;0,6.0208,0;-1.3001,3.2573,0;1.3002,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,6.2708,0;
Duplicates	DB06299
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06299.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06299.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06299.sdf