CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111853 (12944)

Formula C₁₆H₁₅N₃O

MW 265.31

InChIKey KHBMEHVTOWNKGW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

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 2.22

logP 2.5951

PSA 50.68

MR 78.9987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.65074

PM7_Total_Energy_ev -3020.71295

PM7_Electronic_Energy_ev -20967.75647

PM7_Dipole_Debye 8.41541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 294

PM7_COSMO_Volue_cubic_ang 322.89

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.2727765228275123

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

SMILES c1ccc(cc1)c2cccn(c2=O)Cc3c([nH]cn3)C

Canonical_SMILES Cc1[nH]cnc1Cn1cccc(c1=O)c1ccccc1

InChI 1/C16H15N3O/c1-12-15(18-11-17-12)10-19-9-5-8-14(16(19)20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H15N3O/c1-12-15(18-11-17-12)10-19-9-5-8-14(16(19)20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,17,18)

AuxInfo 1/1/N:15,1,2,3,10,4,5,11,12,16,6,9,7,13,8,14,18,17,19,20/E:(3,4)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;;s10;d10;s7d11;s13;s9;s8;d6s8;s6s9;s12s14s16;d14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s15;s15;s15;s16;s16;s18;/rC:3.4724,-1.0115,0;2.6071,-1.5128,0;3.4768,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;-.5008,5.553,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;1.735,2.0001,0;3.905,-1.2621,0;2.6071,-2.0128,0;3.9105,.2373,0;1.3046,-1.2595,0;2.6092,.9924,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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 CHEMBL111853

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111853.sdf

Formula	C₁₆H₁₅N₃O
MW	265.31
InChIKey	KHBMEHVTOWNKGW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
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	2.22
logP	2.5951
PSA	50.68
MR	78.9987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.65074
PM7_Total_Energy_ev	-3020.71295
PM7_Electronic_Energy_ev	-20967.75647
PM7_Dipole_Debye	8.41541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	294
PM7_COSMO_Volue_cubic_ang	322.89
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.2727765228275123
OPENEYE_Name	1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-phenyl-pyridin-2-one
SMILES	c1ccc(cc1)c2cccn(c2=O)Cc3c([nH]cn3)C
Canonical_SMILES	Cc1[nH]cnc1Cn1cccc(c1=O)c1ccccc1
InChI	1/C16H15N3O/c1-12-15(18-11-17-12)10-19-9-5-8-14(16(19)20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H15N3O/c1-12-15(18-11-17-12)10-19-9-5-8-14(16(19)20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,17,18)
AuxInfo	1/1/N:15,1,2,3,10,4,5,11,12,16,6,9,7,13,8,14,18,17,19,20/E:(3,4)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;;s10;d10;s7d11;s13;s9;s8;d6s8;s6s9;s12s14s16;d14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s15;s15;s15;s16;s16;s18;/rC:3.4724,-1.0115,0;2.6071,-1.5128,0;3.4768,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;-.5008,5.553,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;1.735,2.0001,0;3.905,-1.2621,0;2.6071,-2.0128,0;3.9105,.2373,0;1.3046,-1.2595,0;2.6092,.9924,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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	CHEMBL111853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111853.sdf