CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103106 (3199)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey PBGTUGKVWKZORW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.3035

PSA 44.12

MR 73.401

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.92147

PM7_Total_Energy_ev -2993.44831

PM7_Electronic_Energy_ev -20781.82248

PM7_Dipole_Debye 6.27648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 270.25

PM7_COSMO_Volue_cubic_ang 301.08

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.972640019379845

OPENEYE_Name 1-(2,2-dimethylpyrano[3,2-c]pyridin-4-yl)pyridin-2-one

SMILES c1cncc2c1OC(C=C2n3ccccc3=O)(C)C

Canonical_SMILES O=c1ccccn1C1=CC(C)(C)Oc2c1cncc2

InChI 1/C15H14N2O2/c1-15(2)9-12(17-8-4-3-5-14(17)18)11-10-16-7-6-13(11)19-15/h3-10H,1-2H3

InChI_3D 1S/C15H14N2O2/c1-15(2)9-12(17-8-4-3-5-14(17)18)11-10-16-7-6-13(11)19-15/h3-10H,1-2H3

AuxInfo 1/0/N:14,15,6,8,7,1,2,10,9,3,4,11,5,12,13,16,17,18,19/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;;d6;s6;;d8;s4d9;s7;s9;s13;s13;s2d3;s10s11s12;d12;s5s13;s1;s2;s3;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;/rC:-2.6069,1.5112,0;-3.4748,1.0033,0;-2.6069,-.5,0;-1.7377,-.0023,0;-1.739,1.0033,0;-.8713,-4.2616,0;-.0037,-3.7642,0;-1.7387,-3.764,0;;-1.7387,-2.7588,0;-.871,-.5012,0;-.0037,-2.759,0;-.0013,1.0056,0;.5973,2.6501,0;1.7223,.7028,0;-3.4748,-.0023,0;-.8711,-2.2512,0;.8639,-2.2616,0;-.8736,1.51,0;-2.6069,2.0112,0;-3.9085,1.252,0;-2.6071,-1,0;-.8713,-4.7616,0;.4289,-4.0148,0;-2.1714,-4.0146,0;.433,-.25,0;-2.1724,-2.5101,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;

Duplicates CHEMBL103106

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103106.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	PBGTUGKVWKZORW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.3035
PSA	44.12
MR	73.401
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.92147
PM7_Total_Energy_ev	-2993.44831
PM7_Electronic_Energy_ev	-20781.82248
PM7_Dipole_Debye	6.27648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	270.25
PM7_COSMO_Volue_cubic_ang	301.08
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.972640019379845
OPENEYE_Name	1-(2,2-dimethylpyrano[3,2-c]pyridin-4-yl)pyridin-2-one
SMILES	c1cncc2c1OC(C=C2n3ccccc3=O)(C)C
Canonical_SMILES	O=c1ccccn1C1=CC(C)(C)Oc2c1cncc2
InChI	1/C15H14N2O2/c1-15(2)9-12(17-8-4-3-5-14(17)18)11-10-16-7-6-13(11)19-15/h3-10H,1-2H3
InChI_3D	1S/C15H14N2O2/c1-15(2)9-12(17-8-4-3-5-14(17)18)11-10-16-7-6-13(11)19-15/h3-10H,1-2H3
AuxInfo	1/0/N:14,15,6,8,7,1,2,10,9,3,4,11,5,12,13,16,17,18,19/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;;d6;s6;;d8;s4d9;s7;s9;s13;s13;s2d3;s10s11s12;d12;s5s13;s1;s2;s3;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;/rC:-2.6069,1.5112,0;-3.4748,1.0033,0;-2.6069,-.5,0;-1.7377,-.0023,0;-1.739,1.0033,0;-.8713,-4.2616,0;-.0037,-3.7642,0;-1.7387,-3.764,0;;-1.7387,-2.7588,0;-.871,-.5012,0;-.0037,-2.759,0;-.0013,1.0056,0;.5973,2.6501,0;1.7223,.7028,0;-3.4748,-.0023,0;-.8711,-2.2512,0;.8639,-2.2616,0;-.8736,1.51,0;-2.6069,2.0112,0;-3.9085,1.252,0;-2.6071,-1,0;-.8713,-4.7616,0;.4289,-4.0148,0;-2.1714,-4.0146,0;.433,-.25,0;-2.1724,-2.5101,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;
Duplicates	CHEMBL103106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103106.sdf