CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111850_t0 (12941)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey KNBPKPSPONVFFN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.6037

PSA 59.91

MR 85.4907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.91329

PM7_Total_Energy_ev -3465.77327

PM7_Electronic_Energy_ev -25883.90394

PM7_Dipole_Debye 2.81591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 313.15

PM7_COSMO_Volue_cubic_ang 359.79

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.4395455183711676

OPENEYE_Name 3-(2-methoxyphenyl)-1-[(4-methyl-1~{H}-imidazol-5-yl)methyl]pyridin-2-one

SMILES c1ccc(c(c1)c2cccn(c2=O)Cc3c(nc[nH]3)C)OC

Canonical_SMILES COc1ccccc1c1cccn(c1=O)Cc1[nH]cnc1C

InChI 1/C17H17N3O2/c1-12-15(19-11-18-12)10-20-9-5-7-14(17(20)21)13-6-3-4-8-16(13)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H17N3O2/c1-12-15(19-11-18-12)10-20-9-5-7-14(17(20)21)13-6-3-4-8-16(13)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,2,10,3,11,4,12,17,5,8,6,13,9,7,14,18,19,20,21,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;;s10;d10;s6d11;s13;s8;;s9;d5s8;s5s9;s12s14s17;d14;s7s16;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:3.4679,-.0011,0;3.4723,-1.0011,0;2.6026,.5002,0;2.6026,-1.505,0;.4999,5.5509,0;1.7328,-.0038,0;1.7284,-1.0089,0;-.8108,4.5957,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7613,4.2851,0;.8646,-2.5102,0;0,3.0104,0;-.5017,5.5482,0;.811,4.5959,0;0,2.0104,0;1.735,2.0001,0;.8631,-1.5102,0;3.9006,.2496,0;3.9061,-1.2498,0;2.6025,1.0002,0;2.6048,-2.005,0;.7931,5.9559,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.9167,4.7604,0;-1.606,3.8098,0;-2.2366,4.1298,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;-.5,3.0104,0;.5,3.0104,0;1.2864,4.4408,0;

Duplicates CHEMBL111850_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111850_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111850_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111850_t0.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	KNBPKPSPONVFFN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.6037
PSA	59.91
MR	85.4907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.91329
PM7_Total_Energy_ev	-3465.77327
PM7_Electronic_Energy_ev	-25883.90394
PM7_Dipole_Debye	2.81591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	313.15
PM7_COSMO_Volue_cubic_ang	359.79
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.4395455183711676
OPENEYE_Name	3-(2-methoxyphenyl)-1-[(4-methyl-1~{H}-imidazol-5-yl)methyl]pyridin-2-one
SMILES	c1ccc(c(c1)c2cccn(c2=O)Cc3c(nc[nH]3)C)OC
Canonical_SMILES	COc1ccccc1c1cccn(c1=O)Cc1[nH]cnc1C
InChI	1/C17H17N3O2/c1-12-15(19-11-18-12)10-20-9-5-7-14(17(20)21)13-6-3-4-8-16(13)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H17N3O2/c1-12-15(19-11-18-12)10-20-9-5-7-14(17(20)21)13-6-3-4-8-16(13)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,2,10,3,11,4,12,17,5,8,6,13,9,7,14,18,19,20,21,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;;s10;d10;s6d11;s13;s8;;s9;d5s8;s5s9;s12s14s17;d14;s7s16;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:3.4679,-.0011,0;3.4723,-1.0011,0;2.6026,.5002,0;2.6026,-1.505,0;.4999,5.5509,0;1.7328,-.0038,0;1.7284,-1.0089,0;-.8108,4.5957,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7613,4.2851,0;.8646,-2.5102,0;0,3.0104,0;-.5017,5.5482,0;.811,4.5959,0;0,2.0104,0;1.735,2.0001,0;.8631,-1.5102,0;3.9006,.2496,0;3.9061,-1.2498,0;2.6025,1.0002,0;2.6048,-2.005,0;.7931,5.9559,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.9167,4.7604,0;-1.606,3.8098,0;-2.2366,4.1298,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;-.5,3.0104,0;.5,3.0104,0;1.2864,4.4408,0;
Duplicates	CHEMBL111850_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111850_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111850_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111850_t0.sdf