CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190524 (2532760)

Formula C₂₂H₁₇N₅

MW 351.41

InChIKey CMKVCNFBVVCBHG-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.0718

PSA 80.48

MR 106.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.58873

PM7_Total_Energy_ev -3860.60616

PM7_Electronic_Energy_ev -30372.08884

PM7_Dipole_Debye 7.4654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 373.25

PM7_COSMO_Volue_cubic_ang 410.24

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.6585271046320837

OPENEYE_Name 16-[2-(4-pyridyl)ethynyl]-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine

SMILES C(#Cc1ccncc1)c2ccc3c(c2)c-4c([nH]3)CCCc5c4nc(nc5)N

Canonical_SMILES Nc1ncc2c(n1)c1c(CCC2)[nH]c2c1cc(C#Cc1ccncc1)cc2

InChI 1/C22H17N5/c23-22-25-13-16-2-1-3-19-20(21(16)27-22)17-12-15(6-7-18(17)26-19)5-4-14-8-10-24-11-9-14/h6-13,26H,1-3H2,(H2,23,25,27)/f/h23H2

InChI_3D 1S/C22H17N5/c23-22-25-13-16-2-1-3-19-20(21(16)27-22)17-12-15(6-7-18(17)26-19)5-4-14-8-10-24-11-9-14/h6-13,26H,1-3H2,(H2,23,25,27)

AuxInfo 1/1/N:22,20,21,2,1,3,4,5,6,8,9,7,10,12,11,15,13,16,18,14,17,19,27,23,24,26,25/E:(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;s6;;s1s3d7;s2s5d6;s7;s13;d10;s4d13;s14s15;d14;;s15;s18;s20s21;s8d9;s10d19;d17s19;s16s18;s19;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s26;s27;s27;/rC:0,-2,0;0,-1,0;-.866,-3.5,0;-.866,-4.5,0;-.8675,.4975,0;.8675,.4975,0;.866,-3.5,0;-.8675,1.5027,0;.8675,1.5027,0;4.2967,-5.1243,0;0,-3,0;;.866,-4.5,0;1.6092,-5.1691,0;3.3771,-5.5174,0;0,-5,0;2.577,-4.9175,0;1.2024,-6.0827,0;3.6159,-3.5317,0;3.4071,-6.5169,0;1.6631,-6.9703,0;2.6442,-7.1635,0;0,2.0104,0;4.4161,-4.1315,0;2.6964,-3.9247,0;.2079,-5.9781,0;3.7353,-2.5388,0;-1.299,-3.25,0;-1.299,-4.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-3.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6967,-5.4242,0;3.6374,-6.9607,0;3.891,-6.3911,0;1.1792,-7.0961,0;1.678,-7.47,0;2.4409,-7.6203,0;3.0443,-7.4634,0;-.1267,-6.3497,0;4.1951,-2.3423,0;3.3353,-2.2389,0;

Duplicates CHEMBL5190524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190524.sdf

Formula	C₂₂H₁₇N₅
MW	351.41
InChIKey	CMKVCNFBVVCBHG-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.0718
PSA	80.48
MR	106.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.58873
PM7_Total_Energy_ev	-3860.60616
PM7_Electronic_Energy_ev	-30372.08884
PM7_Dipole_Debye	7.4654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	373.25
PM7_COSMO_Volue_cubic_ang	410.24
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.6585271046320837
OPENEYE_Name	16-[2-(4-pyridyl)ethynyl]-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine
SMILES	C(#Cc1ccncc1)c2ccc3c(c2)c-4c([nH]3)CCCc5c4nc(nc5)N
Canonical_SMILES	Nc1ncc2c(n1)c1c(CCC2)[nH]c2c1cc(C#Cc1ccncc1)cc2
InChI	1/C22H17N5/c23-22-25-13-16-2-1-3-19-20(21(16)27-22)17-12-15(6-7-18(17)26-19)5-4-14-8-10-24-11-9-14/h6-13,26H,1-3H2,(H2,23,25,27)/f/h23H2
InChI_3D	1S/C22H17N5/c23-22-25-13-16-2-1-3-19-20(21(16)27-22)17-12-15(6-7-18(17)26-19)5-4-14-8-10-24-11-9-14/h6-13,26H,1-3H2,(H2,23,25,27)
AuxInfo	1/1/N:22,20,21,2,1,3,4,5,6,8,9,7,10,12,11,15,13,16,18,14,17,19,27,23,24,26,25/E:(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;s6;;s1s3d7;s2s5d6;s7;s13;d10;s4d13;s14s15;d14;;s15;s18;s20s21;s8d9;s10d19;d17s19;s16s18;s19;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s26;s27;s27;/rC:0,-2,0;0,-1,0;-.866,-3.5,0;-.866,-4.5,0;-.8675,.4975,0;.8675,.4975,0;.866,-3.5,0;-.8675,1.5027,0;.8675,1.5027,0;4.2967,-5.1243,0;0,-3,0;;.866,-4.5,0;1.6092,-5.1691,0;3.3771,-5.5174,0;0,-5,0;2.577,-4.9175,0;1.2024,-6.0827,0;3.6159,-3.5317,0;3.4071,-6.5169,0;1.6631,-6.9703,0;2.6442,-7.1635,0;0,2.0104,0;4.4161,-4.1315,0;2.6964,-3.9247,0;.2079,-5.9781,0;3.7353,-2.5388,0;-1.299,-3.25,0;-1.299,-4.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-3.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6967,-5.4242,0;3.6374,-6.9607,0;3.891,-6.3911,0;1.1792,-7.0961,0;1.678,-7.47,0;2.4409,-7.6203,0;3.0443,-7.4634,0;-.1267,-6.3497,0;4.1951,-2.3423,0;3.3353,-2.2389,0;
Duplicates	CHEMBL5190524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190524.sdf