CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112051 (13175)

Formula C₁₄H₁₃N₃O₂

MW 255.28

InChIKey VPVLOQIWSHBTDQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

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 1.11

logP 2.1881

PSA 63.82

MR 71.2647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.15745

PM7_Total_Energy_ev -3042.51435

PM7_Electronic_Energy_ev -19987.29926

PM7_Dipole_Debye 8.71339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 278.46

PM7_COSMO_Volue_cubic_ang 300.25

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.403425799086758

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

SMILES c1cc(oc1)c2cccn(c2=O)Cc3c([nH]cn3)C

Canonical_SMILES Cc1[nH]cnc1Cn1cccc(c1=O)c1ccco1

InChI 1/C14H13N3O2/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H13N3O2/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)

AuxInfo 1/1/N:13,8,1,9,2,10,3,14,4,7,11,6,5,12,16,15,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:s1;d1;;d2;;d6;;s8;d8;s5d9;s11;s7;s6;d4s6;s4s7;s10s12s14;d12;s3s5;s1;s2;s3;s4;s8;s9;s10;s13;s13;s13;s14;s14;s16;/rC:3.3189,-.3429,0;2.6488,.4014,0;2.8166,-1.2076,0;-.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;1.8374,-1.0029,0;3.8162,-.2913,0;2.7533,.8903,0;3.0201,-1.6643,0;-.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 CHEMBL112051

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112051.sdf

Formula	C₁₄H₁₃N₃O₂
MW	255.28
InChIKey	VPVLOQIWSHBTDQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
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	1.11
logP	2.1881
PSA	63.82
MR	71.2647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.15745
PM7_Total_Energy_ev	-3042.51435
PM7_Electronic_Energy_ev	-19987.29926
PM7_Dipole_Debye	8.71339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	278.46
PM7_COSMO_Volue_cubic_ang	300.25
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.403425799086758
OPENEYE_Name	3-(2-furyl)-1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]pyridin-2-one
SMILES	c1cc(oc1)c2cccn(c2=O)Cc3c([nH]cn3)C
Canonical_SMILES	Cc1[nH]cnc1Cn1cccc(c1=O)c1ccco1
InChI	1/C14H13N3O2/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H13N3O2/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)
AuxInfo	1/1/N:13,8,1,9,2,10,3,14,4,7,11,6,5,12,16,15,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:s1;d1;;d2;;d6;;s8;d8;s5d9;s11;s7;s6;d4s6;s4s7;s10s12s14;d12;s3s5;s1;s2;s3;s4;s8;s9;s10;s13;s13;s13;s14;s14;s16;/rC:3.3189,-.3429,0;2.6488,.4014,0;2.8166,-1.2076,0;-.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;1.8374,-1.0029,0;3.8162,-.2913,0;2.7533,.8903,0;3.0201,-1.6643,0;-.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	CHEMBL112051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112051.sdf