CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04951 (5288)

Formula C₁₂H₁₁NO

MW 185.23

InChIKey ISWRGOKTTBVCFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.1459

PSA 22

MR 57.005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.68774

PM7_Total_Energy_ev -2103.36605

PM7_Electronic_Energy_ev -12228.21908

PM7_Dipole_Debye 4.19357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 219.93

PM7_COSMO_Volue_cubic_ang 228.09

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.6619603393360283

OPENEYE_Name 5-methyl-1-phenyl-pyridin-2-one

SMILES c1ccc(cc1)n2cc(ccc2=O)C

Canonical_SMILES Cc1ccc(=O)n(c1)c1ccccc1

InChI 1/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3

InChI_3D 1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,7,8,9,10,6,11,13,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s8;s10;s6s9s11;d11;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s12;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,3.0104,0;;-.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;0,5.5208,0;1.3002,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-1.3012,3.2694,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;

Duplicates DB04951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04951.sdf

Formula	C₁₂H₁₁NO
MW	185.23
InChIKey	ISWRGOKTTBVCFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.1459
PSA	22
MR	57.005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.68774
PM7_Total_Energy_ev	-2103.36605
PM7_Electronic_Energy_ev	-12228.21908
PM7_Dipole_Debye	4.19357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	219.93
PM7_COSMO_Volue_cubic_ang	228.09
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.6619603393360283
OPENEYE_Name	5-methyl-1-phenyl-pyridin-2-one
SMILES	c1ccc(cc1)n2cc(ccc2=O)C
Canonical_SMILES	Cc1ccc(=O)n(c1)c1ccccc1
InChI	1/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
InChI_3D	1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,7,8,9,10,6,11,13,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s8;s10;s6s9s11;d11;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s12;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,3.0104,0;;-.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;0,5.5208,0;1.3002,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-1.3012,3.2694,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;
Duplicates	DB04951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04951.sdf