CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192671 (2535086)

Formula C₁₈H₁₄N₆

MW 314.35

InChIKey MQZMFVUELOYJOR-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.6186

PSA 102.54

MR 93.8808

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.84227

PM7_Total_Energy_ev -3513.66853

PM7_Electronic_Energy_ev -23751.19725

PM7_Dipole_Debye 2.00417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 355.98

PM7_COSMO_Volue_cubic_ang 372.08

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.8529116198467714

OPENEYE_Name 5-[2-[4-[(~{E})-phenylazo]phenyl]ethynyl]pyrimidine-2,4-diamine

SMILES C(#Cc1cnc(nc1N)N)c2ccc(cc2)N=Nc3ccccc3

Canonical_SMILES Nc1ncc(c(n1)N)C#Cc1ccc(cc1)/N=N/c1ccccc1

InChI 1/C18H14N6/c19-17-14(12-21-18(20)22-17)9-6-13-7-10-16(11-8-13)24-23-15-4-2-1-3-5-15/h1-5,7-8,10-12H,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C18H14N6/c19-17-14(12-21-18(20)22-17)9-6-13-7-10-16(11-8-13)24-23-15-4-2-1-3-5-15/h1-5,7-8,10-12H,(H4,19,20,21,22)/b24-23+

AuxInfo 1/1/N:3,4,5,8,9,1,6,7,2,10,11,12,13,14,15,16,17,18,23,24,19,20,21,22/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;s1s6d7;s2d12;d8s9;s10d11;s14;;s12d18;d17s18;s15;s16w21;s17;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;/rC:-1.7307,-1.0024,0;-.8653,-.5012,0;-7.8046,-5.5212,0;-7.8089,-4.5212,0;-6.9393,-6.0225,0;-2.5917,-2.5036,0;-3.4613,-1.0023,0;-6.9391,-4.0174,0;-6.0695,-5.5187,0;-3.4615,-3.0074,0;-4.3311,-1.5061,0;0,1.0051,0;-2.596,-1.5036,0;;-6.0649,-4.5136,0;-4.3357,-2.5112,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-5.1996,-4.0124,0;-5.201,-3.0124,0;.8674,-1.4976,0;3.2529,1.8757,0;-8.2373,-5.7718,0;-8.2426,-4.2724,0;-6.9394,-6.5225,0;-2.158,-2.7524,0;-3.4613,-.5023,0;-6.9412,-3.5174,0;-5.6369,-5.7694,0;-3.4594,-3.5074,0;-4.7637,-1.2554,0;-.4337,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5192671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192671.sdf

Formula	C₁₈H₁₄N₆
MW	314.35
InChIKey	MQZMFVUELOYJOR-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.6186
PSA	102.54
MR	93.8808
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.84227
PM7_Total_Energy_ev	-3513.66853
PM7_Electronic_Energy_ev	-23751.19725
PM7_Dipole_Debye	2.00417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	355.98
PM7_COSMO_Volue_cubic_ang	372.08
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.8529116198467714
OPENEYE_Name	5-[2-[4-[(~{E})-phenylazo]phenyl]ethynyl]pyrimidine-2,4-diamine
SMILES	C(#Cc1cnc(nc1N)N)c2ccc(cc2)N=Nc3ccccc3
Canonical_SMILES	Nc1ncc(c(n1)N)C#Cc1ccc(cc1)/N=N/c1ccccc1
InChI	1/C18H14N6/c19-17-14(12-21-18(20)22-17)9-6-13-7-10-16(11-8-13)24-23-15-4-2-1-3-5-15/h1-5,7-8,10-12H,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C18H14N6/c19-17-14(12-21-18(20)22-17)9-6-13-7-10-16(11-8-13)24-23-15-4-2-1-3-5-15/h1-5,7-8,10-12H,(H4,19,20,21,22)/b24-23+
AuxInfo	1/1/N:3,4,5,8,9,1,6,7,2,10,11,12,13,14,15,16,17,18,23,24,19,20,21,22/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;s1s6d7;s2d12;d8s9;s10d11;s14;;s12d18;d17s18;s15;s16w21;s17;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;/rC:-1.7307,-1.0024,0;-.8653,-.5012,0;-7.8046,-5.5212,0;-7.8089,-4.5212,0;-6.9393,-6.0225,0;-2.5917,-2.5036,0;-3.4613,-1.0023,0;-6.9391,-4.0174,0;-6.0695,-5.5187,0;-3.4615,-3.0074,0;-4.3311,-1.5061,0;0,1.0051,0;-2.596,-1.5036,0;;-6.0649,-4.5136,0;-4.3357,-2.5112,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-5.1996,-4.0124,0;-5.201,-3.0124,0;.8674,-1.4976,0;3.2529,1.8757,0;-8.2373,-5.7718,0;-8.2426,-4.2724,0;-6.9394,-6.5225,0;-2.158,-2.7524,0;-3.4613,-.5023,0;-6.9412,-3.5174,0;-5.6369,-5.7694,0;-3.4594,-3.5074,0;-4.7637,-1.2554,0;-.4337,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5192671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192671.sdf