CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI593538 (108796)

Formula C₁₈H₁₆N₆O₂

MW 348.36

InChIKey NHPBWKYFMTXWAA-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.9084

PSA 109.76

MR 92.5884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.89479

PM7_Total_Energy_ev -4133.63543

PM7_Electronic_Energy_ev -29911.89358

PM7_Dipole_Debye 8.20184

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 372.12

PM7_COSMO_Volue_cubic_ang 403.47

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -5.877

PM7_Electronigativity_ev 5.877

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 4.169378198937712

OPENEYE_Name ~{N}4,~{N}6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide

SMILES c1cc(cnc1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccnc3

Canonical_SMILES O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1

InChI 1/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)/f/h21-22H

InChI_3D 1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,17,18,10,11,12,13,14,15,16,19,20,23,24,21,22,25,26/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;;;s3d8;s4d9;d5;s5;s13;s14;s11;s12;d6s8;d7s9;d10s13;s10d14;s15s17;s16s18;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s23;s24;/rC:-.8675,.4975,0;6.905,-7.0228,0;;6.905,-6.0227,0;4.3258,-1.5126,0;-.8675,1.5027,0;6.033,-7.5228,0;.8675,1.5027,0;5.1699,-6.0178,0;6.0649,-.5151,0;.8675,.4975,0;6.0418,-5.5177,0;4.3301,-.5075,0;5.191,-2.014,0;3.4648,-.0063,0;5.1867,-3.014,0;1.7328,-.0038,0;6.0462,-4.5177,0;0,2.0104,0;5.161,-7.0229,0;5.1997,-.0038,0;6.0606,-1.5201,0;2.5981,-.505,0;6.0505,-3.5177,0;3.4663,.9937,0;4.3185,-3.5102,0;-1.3001,.2469,0;7.3377,-7.2734,0;0,-.5,0;7.3387,-5.774,0;3.892,-1.7613,0;-1.3012,1.7514,0;6.0331,-8.0228,0;1.3012,1.7514,0;4.7383,-5.7653,0;6.4997,-.2682,0;1.9834,.4289,0;1.4822,-.4364,0;5.5462,-4.5155,0;6.5462,-4.5199,0;2.5974,-1.005,0;6.4846,-3.2696,0;

Duplicates ChEBI593538

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000593500-0000593749/ChEBI593538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000593500-0000593749/ChEBI593538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000593500-0000593749/ChEBI593538.sdf

Formula	C₁₈H₁₆N₆O₂
MW	348.36
InChIKey	NHPBWKYFMTXWAA-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.9084
PSA	109.76
MR	92.5884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.89479
PM7_Total_Energy_ev	-4133.63543
PM7_Electronic_Energy_ev	-29911.89358
PM7_Dipole_Debye	8.20184
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	372.12
PM7_COSMO_Volue_cubic_ang	403.47
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-5.877
PM7_Electronigativity_ev	5.877
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	4.169378198937712
OPENEYE_Name	~{N}4,~{N}6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide
SMILES	c1cc(cnc1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccnc3
Canonical_SMILES	O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1
InChI	1/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)/f/h21-22H
InChI_3D	1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,17,18,10,11,12,13,14,15,16,19,20,23,24,21,22,25,26/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;;;s3d8;s4d9;d5;s5;s13;s14;s11;s12;d6s8;d7s9;d10s13;s10d14;s15s17;s16s18;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s23;s24;/rC:-.8675,.4975,0;6.905,-7.0228,0;;6.905,-6.0227,0;4.3258,-1.5126,0;-.8675,1.5027,0;6.033,-7.5228,0;.8675,1.5027,0;5.1699,-6.0178,0;6.0649,-.5151,0;.8675,.4975,0;6.0418,-5.5177,0;4.3301,-.5075,0;5.191,-2.014,0;3.4648,-.0063,0;5.1867,-3.014,0;1.7328,-.0038,0;6.0462,-4.5177,0;0,2.0104,0;5.161,-7.0229,0;5.1997,-.0038,0;6.0606,-1.5201,0;2.5981,-.505,0;6.0505,-3.5177,0;3.4663,.9937,0;4.3185,-3.5102,0;-1.3001,.2469,0;7.3377,-7.2734,0;0,-.5,0;7.3387,-5.774,0;3.892,-1.7613,0;-1.3012,1.7514,0;6.0331,-8.0228,0;1.3012,1.7514,0;4.7383,-5.7653,0;6.4997,-.2682,0;1.9834,.4289,0;1.4822,-.4364,0;5.5462,-4.5155,0;6.5462,-4.5199,0;2.5974,-1.005,0;6.4846,-3.2696,0;
Duplicates	ChEBI593538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000593500-0000593749/ChEBI593538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000593500-0000593749/ChEBI593538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000593500-0000593749/ChEBI593538.sdf