CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189619 (2531712)

Formula C₁₄H₁₆N₁₀

MW 324.35

InChIKey RTYJHJVSHFWKFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.8488

PSA 110.22

MR 87.9934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.91168

PM7_Total_Energy_ev -3793.74222

PM7_Electronic_Energy_ev -28136.80662

PM7_Dipole_Debye 9.56547

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 346.7

PM7_COSMO_Volue_cubic_ang 370.34

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.8704824596090837

OPENEYE_Name ~{N},~{N}'-bis(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine

SMILES c1nc2nc(cc(n2n1)NCCNc3cc(nc4n3ncn4)C)C

Canonical_SMILES Cc1cc(NCCNc2cc(C)nc3n2ncn3)n2c(n1)ncn2

InChI 1/C14H16N10/c1-9-5-11(23-13(21-9)17-7-19-23)15-3-4-16-12-6-10(2)22-14-18-8-20-24(12)14/h5-8,15-16H,3-4H2,1-2H3

InChI_3D 1S/C14H16N10/c1-9-5-11(23-13(21-9)17-7-19-23)15-3-4-16-12-6-10(2)22-14-18-8-20-24(12)14/h5-8,15-16H,3-4H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,5,6,1,2,9,10,7,8,3,4,23,24,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:40nCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;s5;s6;s9;s10;;s13;s1d3;s2d4;d1;d2;s3d9;s4d10;s3s7s17;s4s8s18;s7s13;s8s14;s1;s2;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s23;s24;/rC:3.2858,-.5036,0;5.8839,5.0194,0;1.736,-1.0071,0;4.3341,5.5229,0;;2.5981,4.5158,0;.868,.5079,0;3.4661,4.0079,0;0,-1.0058,0;2.5981,5.5216,0;-.8653,-1.507,0;1.7328,6.0228,0;1.734,2.0079,0;2.6001,2.5079,0;2.6938,-1.3184,0;5.2919,5.8342,0;2.6938,.311,0;5.2919,4.2048,0;.868,-1.5037,0;3.4661,6.0195,0;1.736,0,0;4.3341,4.5158,0;.868,1.5079,0;3.4661,3.0079,0;3.7858,-.5036,0;6.3839,5.0194,0;-.4337,.2487,0;2.1643,4.2671,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.9834,6.4555,0;1.4821,5.5902,0;1.3001,6.2734,0;1.484,2.4409,0;1.984,1.5749,0;2.8501,2.0749,0;2.3501,2.9409,0;.435,1.7579,0;3.8991,2.7579,0;

Duplicates CHEMBL5189619

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189619.sdf

Formula	C₁₄H₁₆N₁₀
MW	324.35
InChIKey	RTYJHJVSHFWKFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.8488
PSA	110.22
MR	87.9934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.91168
PM7_Total_Energy_ev	-3793.74222
PM7_Electronic_Energy_ev	-28136.80662
PM7_Dipole_Debye	9.56547
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	346.7
PM7_COSMO_Volue_cubic_ang	370.34
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.8704824596090837
OPENEYE_Name	~{N},~{N}'-bis(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
SMILES	c1nc2nc(cc(n2n1)NCCNc3cc(nc4n3ncn4)C)C
Canonical_SMILES	Cc1cc(NCCNc2cc(C)nc3n2ncn3)n2c(n1)ncn2
InChI	1/C14H16N10/c1-9-5-11(23-13(21-9)17-7-19-23)15-3-4-16-12-6-10(2)22-14-18-8-20-24(12)14/h5-8,15-16H,3-4H2,1-2H3
InChI_3D	1S/C14H16N10/c1-9-5-11(23-13(21-9)17-7-19-23)15-3-4-16-12-6-10(2)22-14-18-8-20-24(12)14/h5-8,15-16H,3-4H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,5,6,1,2,9,10,7,8,3,4,23,24,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:40nCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;s5;s6;s9;s10;;s13;s1d3;s2d4;d1;d2;s3d9;s4d10;s3s7s17;s4s8s18;s7s13;s8s14;s1;s2;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s23;s24;/rC:3.2858,-.5036,0;5.8839,5.0194,0;1.736,-1.0071,0;4.3341,5.5229,0;;2.5981,4.5158,0;.868,.5079,0;3.4661,4.0079,0;0,-1.0058,0;2.5981,5.5216,0;-.8653,-1.507,0;1.7328,6.0228,0;1.734,2.0079,0;2.6001,2.5079,0;2.6938,-1.3184,0;5.2919,5.8342,0;2.6938,.311,0;5.2919,4.2048,0;.868,-1.5037,0;3.4661,6.0195,0;1.736,0,0;4.3341,4.5158,0;.868,1.5079,0;3.4661,3.0079,0;3.7858,-.5036,0;6.3839,5.0194,0;-.4337,.2487,0;2.1643,4.2671,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.9834,6.4555,0;1.4821,5.5902,0;1.3001,6.2734,0;1.484,2.4409,0;1.984,1.5749,0;2.8501,2.0749,0;2.3501,2.9409,0;.435,1.7579,0;3.8991,2.7579,0;
Duplicates	CHEMBL5189619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189619.sdf