CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197800 (2540694)

Formula C₁₆H₂₀N₁₀

MW 352.4

InChIKey NPDWIBAPIKGEBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 6

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 1.11

logP 1.629

PSA 110.22

MR 97.6074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.64488

PM7_Total_Energy_ev -4093.79941

PM7_Electronic_Energy_ev -31074.32347

PM7_Dipole_Debye 9.26786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 387.96

PM7_COSMO_Volue_cubic_ang 413.65

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.804585033234013

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

SMILES c1nc2nc(cc(n2n1)NCCCCNc3cc(nc4n3ncn4)C)C

Canonical_SMILES Cc1cc(NCCCCNc2cc(C)nc3n2ncn3)n2c(n1)ncn2

InChI 1/C16H20N10/c1-11-7-13(25-15(23-11)19-9-21-25)17-5-3-4-6-18-14-8-12(2)24-16-20-10-22-26(14)16/h7-10,17-18H,3-6H2,1-2H3

InChI_3D 1S/C16H20N10/c1-11-7-13(25-15(23-11)19-9-21-25)17-5-3-4-6-18-14-8-12(2)24-16-20-10-22-26(14)16/h7-10,17-18H,3-6H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,15,16,5,6,1,2,9,10,7,8,3,4,25,26,17,18,19,20,21,22,23,24/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)(25,26)/rA:46nCCCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;s5;s6;s9;s10;;s13;s13;s14;s1d3;s2d4;d1;d2;s3d9;s4d10;s3s7s19;s4s8s20;s7s15;s8s16;s1;s2;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;/rC:3.2858,-.5036,0;-1.0443,6.0194,0;1.736,-1.0071,0;-2.5941,6.5229,0;;-4.3301,5.5158,0;.868,.5079,0;-3.4621,5.0079,0;0,-1.0058,0;-4.3301,6.5216,0;-.8653,-1.507,0;-5.1955,7.0228,0;-.8641,2.5079,0;-1.7301,3.0079,0;.002,2.0079,0;-2.5961,3.5079,0;2.6938,-1.3184,0;-1.6363,6.8342,0;2.6938,.311,0;-1.6363,5.2048,0;.868,-1.5037,0;-3.4621,7.0195,0;1.736,0,0;-2.5941,5.5158,0;.868,1.5079,0;-3.4621,4.0079,0;3.7858,-.5036,0;-.5443,6.0194,0;-.4337,.2487,0;-4.7639,5.2671,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-4.9448,7.4555,0;-5.4461,6.5902,0;-5.6281,7.2734,0;-.6141,2.9409,0;-1.1141,2.0749,0;-1.9801,2.5749,0;-1.4801,3.4409,0;.252,2.4409,0;-.248,1.5749,0;-2.8461,3.0749,0;-2.3461,3.9409,0;1.301,1.7579,0;-3.8951,3.7579,0;

Duplicates CHEMBL5197800

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197800.sdf

Formula	C₁₆H₂₀N₁₀
MW	352.4
InChIKey	NPDWIBAPIKGEBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	6
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	1.11
logP	1.629
PSA	110.22
MR	97.6074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.64488
PM7_Total_Energy_ev	-4093.79941
PM7_Electronic_Energy_ev	-31074.32347
PM7_Dipole_Debye	9.26786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	387.96
PM7_COSMO_Volue_cubic_ang	413.65
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.804585033234013
OPENEYE_Name	~{N},~{N}'-bis(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butane-1,4-diamine
SMILES	c1nc2nc(cc(n2n1)NCCCCNc3cc(nc4n3ncn4)C)C
Canonical_SMILES	Cc1cc(NCCCCNc2cc(C)nc3n2ncn3)n2c(n1)ncn2
InChI	1/C16H20N10/c1-11-7-13(25-15(23-11)19-9-21-25)17-5-3-4-6-18-14-8-12(2)24-16-20-10-22-26(14)16/h7-10,17-18H,3-6H2,1-2H3
InChI_3D	1S/C16H20N10/c1-11-7-13(25-15(23-11)19-9-21-25)17-5-3-4-6-18-14-8-12(2)24-16-20-10-22-26(14)16/h7-10,17-18H,3-6H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,15,16,5,6,1,2,9,10,7,8,3,4,25,26,17,18,19,20,21,22,23,24/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)(25,26)/rA:46nCCCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;s5;s6;s9;s10;;s13;s13;s14;s1d3;s2d4;d1;d2;s3d9;s4d10;s3s7s19;s4s8s20;s7s15;s8s16;s1;s2;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;/rC:3.2858,-.5036,0;-1.0443,6.0194,0;1.736,-1.0071,0;-2.5941,6.5229,0;;-4.3301,5.5158,0;.868,.5079,0;-3.4621,5.0079,0;0,-1.0058,0;-4.3301,6.5216,0;-.8653,-1.507,0;-5.1955,7.0228,0;-.8641,2.5079,0;-1.7301,3.0079,0;.002,2.0079,0;-2.5961,3.5079,0;2.6938,-1.3184,0;-1.6363,6.8342,0;2.6938,.311,0;-1.6363,5.2048,0;.868,-1.5037,0;-3.4621,7.0195,0;1.736,0,0;-2.5941,5.5158,0;.868,1.5079,0;-3.4621,4.0079,0;3.7858,-.5036,0;-.5443,6.0194,0;-.4337,.2487,0;-4.7639,5.2671,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-4.9448,7.4555,0;-5.4461,6.5902,0;-5.6281,7.2734,0;-.6141,2.9409,0;-1.1141,2.0749,0;-1.9801,2.5749,0;-1.4801,3.4409,0;.252,2.4409,0;-.248,1.5749,0;-2.8461,3.0749,0;-2.3461,3.9409,0;1.301,1.7579,0;-3.8951,3.7579,0;
Duplicates	CHEMBL5197800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197800.sdf