CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16847 (13142)

Formula C₁₄H₁₀N₄O

MW 250.26

InChIKey JPAWFIIYTJQOKW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.86968

PSA 73.95

MR 70.9297

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.92726

PM7_Total_Energy_ev -2893.18306

PM7_Electronic_Energy_ev -18525.17875

PM7_Dipole_Debye 6.51201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 271.69

PM7_COSMO_Volue_cubic_ang 292.32

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.448

PM7_Electronigativity_ev 5.448

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.594175829498668

OPENEYE_Name 5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1cc(c([nH]c1=O)C)c2ccc3nccn3c2

Canonical_SMILES N#Cc1cc(c([nH]c1=O)C)c1ccc2n(c1)ccn2

InChI 1/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)

AuxInfo 1/1/N:14,6,5,2,3,7,1,8,12,10,9,11,4,13,15,16,18,17,19/F:m/rA:29nCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:;d2;;s4;d5;;;s1d7;s6d8;s7s10;d11;s9;s12;t1;s2d4;s3s4s8;s12s13;d13;s2;s3;s5;s6;s7;s8;s14;s14;s14;s18;/rC:-4.1162,1.3638,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;-2.3834,1.3751,0;.868,1.5137,0;-3.2531,1.8688,0;0,1.0058,0;-1.5181,1.8764,0;-1.5225,2.8816,0;-3.2575,2.874,0;-.6571,3.3828,0;-4.9793,.8588,0;2.6938,-.3126,0;1.736,1.0058,0;-2.3922,3.3855,0;-4.1271,3.3677,0;3.7858,.5022,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-2.3812,.8751,0;.868,2.0137,0;-.9078,3.8155,0;-.4065,2.9501,0;-.2245,3.6334,0;-2.3944,3.8855,0;

Duplicates DB16847

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16847.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16847.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16847.sdf

Formula	C₁₄H₁₀N₄O
MW	250.26
InChIKey	JPAWFIIYTJQOKW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.86968
PSA	73.95
MR	70.9297
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.92726
PM7_Total_Energy_ev	-2893.18306
PM7_Electronic_Energy_ev	-18525.17875
PM7_Dipole_Debye	6.51201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	271.69
PM7_COSMO_Volue_cubic_ang	292.32
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.448
PM7_Electronigativity_ev	5.448
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.594175829498668
OPENEYE_Name	5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1cc(c([nH]c1=O)C)c2ccc3nccn3c2
Canonical_SMILES	N#Cc1cc(c([nH]c1=O)C)c1ccc2n(c1)ccn2
InChI	1/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)
AuxInfo	1/1/N:14,6,5,2,3,7,1,8,12,10,9,11,4,13,15,16,18,17,19/F:m/rA:29nCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:;d2;;s4;d5;;;s1d7;s6d8;s7s10;d11;s9;s12;t1;s2d4;s3s4s8;s12s13;d13;s2;s3;s5;s6;s7;s8;s14;s14;s14;s18;/rC:-4.1162,1.3638,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;-2.3834,1.3751,0;.868,1.5137,0;-3.2531,1.8688,0;0,1.0058,0;-1.5181,1.8764,0;-1.5225,2.8816,0;-3.2575,2.874,0;-.6571,3.3828,0;-4.9793,.8588,0;2.6938,-.3126,0;1.736,1.0058,0;-2.3922,3.3855,0;-4.1271,3.3677,0;3.7858,.5022,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-2.3812,.8751,0;.868,2.0137,0;-.9078,3.8155,0;-.4065,2.9501,0;-.2245,3.6334,0;-2.3944,3.8855,0;
Duplicates	DB16847
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16847.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16847.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16847.sdf