CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111948_t1 (13062)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey JRSXRUJLIONKAG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.9035

PSA 50.68

MR 83.9647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.11924

PM7_Total_Energy_ev -3170.85622

PM7_Electronic_Energy_ev -22792.8651

PM7_Dipole_Debye 8.13264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 312.96

PM7_COSMO_Volue_cubic_ang 344.48

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.232108845970434

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

SMILES c1cc(cc(c1)C)c2cccn(c2=O)Cc3c([nH]cn3)C

Canonical_SMILES Cc1cccc(c1)c1cccn(c1=O)Cc1nc[nH]c1C

InChI 1/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,10,3,2,11,12,4,17,5,7,8,6,13,9,14,18,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;;s10;d10;s6d11;s13;s7;s8;s9;s5s8;d5s9;s12s14s17;d14;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:2.5959,-1.5088,0;1.7328,-1.0038,0;3.4679,-1.0087,0;2.6048,.4963,0;-.5008,5.553,0;1.7328,-.0038,0;3.4768,-.0036,0;.8083,4.5993,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.3442,.4938,0;1.7588,4.2886,0;0,3.0104,0;.5037,5.552,0;-.8094,4.6001,0;0,2.0104,0;1.735,2.0001,0;2.5938,-2.0088,0;1.2991,-1.2525,0;3.8995,-1.2613,0;2.6048,.9963,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.593,.0601,0;4.0955,.9276,0;4.778,.7426,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;

Duplicates CHEMBL111948_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t1.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	JRSXRUJLIONKAG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.9035
PSA	50.68
MR	83.9647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.11924
PM7_Total_Energy_ev	-3170.85622
PM7_Electronic_Energy_ev	-22792.8651
PM7_Dipole_Debye	8.13264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	312.96
PM7_COSMO_Volue_cubic_ang	344.48
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.232108845970434
OPENEYE_Name	1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-(m-tolyl)pyridin-2-one
SMILES	c1cc(cc(c1)C)c2cccn(c2=O)Cc3c([nH]cn3)C
Canonical_SMILES	Cc1cccc(c1)c1cccn(c1=O)Cc1nc[nH]c1C
InChI	1/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H17N3O/c1-12-5-3-6-14(9-12)15-7-4-8-20(17(15)21)10-16-13(2)18-11-19-16/h3-9,11H,10H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,10,3,2,11,12,4,17,5,7,8,6,13,9,14,18,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;;s10;d10;s6d11;s13;s7;s8;s9;s5s8;d5s9;s12s14s17;d14;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:2.5959,-1.5088,0;1.7328,-1.0038,0;3.4679,-1.0087,0;2.6048,.4963,0;-.5008,5.553,0;1.7328,-.0038,0;3.4768,-.0036,0;.8083,4.5993,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.3442,.4938,0;1.7588,4.2886,0;0,3.0104,0;.5037,5.552,0;-.8094,4.6001,0;0,2.0104,0;1.735,2.0001,0;2.5938,-2.0088,0;1.2991,-1.2525,0;3.8995,-1.2613,0;2.6048,.9963,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.593,.0601,0;4.0955,.9276,0;4.778,.7426,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;
Duplicates	CHEMBL111948_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111948_t1.sdf