CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185554 (2527353)

Formula C₂₀H₂₈N₁₀

MW 408.51

InChIKey LCERDUYHMNPGBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 10

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 3.08

logP 3.1894

PSA 110.22

MR 116.835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.74351

PM7_Total_Energy_ev -4693.7

PM7_Electronic_Energy_ev -36810.7673

PM7_Dipole_Debye 0.0013

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 469.44

PM7_COSMO_Volue_cubic_ang 501.61

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 2.7111175345437935

OPENEYE_Name ~{N},~{N}'-bis(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octane-1,8-diamine

SMILES c1nc2nc(cc(n2n1)NCCCCCCCCNc3cc(nc4n3ncn4)C)C

Canonical_SMILES Cc1cc(NCCCCCCCCNc2cc(C)nc3n2ncn3)n2c(n1)ncn2

InChI 1/C20H28N10/c1-15-11-17(29-19(27-15)23-13-25-29)21-9-7-5-3-4-6-8-10-22-18-12-16(2)28-20-24-14-26-30(18)20/h11-14,21-22H,3-10H2,1-2H3

InChI_3D 1S/C20H28N10/c1-15-11-17(29-19(27-15)23-13-25-29)21-9-7-5-3-4-6-8-10-22-18-12-16(2)28-20-24-14-26-30(18)20/h11-14,21-22H,3-10H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,15,16,17,18,19,20,5,6,1,2,9,10,7,8,3,4,29,30,21,22,23,24,25,26,27,28/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)(27,28)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;s5;s6;s9;s10;;s13;s13;s14;s15;s16;s17;s18;s1d3;s2d4;d1;d2;s3d9;s4d10;s3s7s23;s4s8s24;s7s19;s8s20;s1;s2;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s29;s30;/rC:3.2858,-.5036,0;-9.344,8.0194,0;1.736,-1.0071,0;-7.7942,8.5229,0;;-6.0582,7.5158,0;.868,.5079,0;-6.9262,7.0079,0;0,-1.0058,0;-6.0582,8.5216,0;-.8653,-1.507,0;-5.1929,9.0228,0;-2.5961,3.5079,0;-3.4621,4.0079,0;-1.7301,3.0079,0;-4.3282,4.5079,0;-.8641,2.5079,0;-5.1942,5.0079,0;.002,2.0079,0;-6.0602,5.5079,0;2.6938,-1.3184,0;-8.752,8.8342,0;2.6938,.311,0;-8.752,7.2048,0;.868,-1.5037,0;-6.9262,9.0195,0;1.736,0,0;-7.7942,7.5158,0;.868,1.5079,0;-6.9262,6.0079,0;3.7858,-.5036,0;-9.844,8.0194,0;-.4337,.2487,0;-5.6245,7.2671,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-5.4435,9.4555,0;-4.9423,8.5901,0;-4.7602,9.2734,0;-2.3461,3.9409,0;-2.8461,3.0749,0;-3.7121,3.5749,0;-3.2121,4.4409,0;-1.4801,3.4409,0;-1.9801,2.5749,0;-4.5782,4.0749,0;-4.0782,4.9409,0;-.6141,2.9409,0;-1.1141,2.0749,0;-5.4442,4.5749,0;-4.9442,5.4409,0;.252,2.4409,0;-.248,1.5749,0;-6.3102,5.0749,0;-5.8102,5.9409,0;1.301,1.7579,0;-7.3592,5.7579,0;

Duplicates CHEMBL5185554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185554.sdf

Formula	C₂₀H₂₈N₁₀
MW	408.51
InChIKey	LCERDUYHMNPGBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	10
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	3.08
logP	3.1894
PSA	110.22
MR	116.835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.74351
PM7_Total_Energy_ev	-4693.7
PM7_Electronic_Energy_ev	-36810.7673
PM7_Dipole_Debye	0.0013
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	469.44
PM7_COSMO_Volue_cubic_ang	501.61
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	2.7111175345437935
OPENEYE_Name	~{N},~{N}'-bis(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octane-1,8-diamine
SMILES	c1nc2nc(cc(n2n1)NCCCCCCCCNc3cc(nc4n3ncn4)C)C
Canonical_SMILES	Cc1cc(NCCCCCCCCNc2cc(C)nc3n2ncn3)n2c(n1)ncn2
InChI	1/C20H28N10/c1-15-11-17(29-19(27-15)23-13-25-29)21-9-7-5-3-4-6-8-10-22-18-12-16(2)28-20-24-14-26-30(18)20/h11-14,21-22H,3-10H2,1-2H3
InChI_3D	1S/C20H28N10/c1-15-11-17(29-19(27-15)23-13-25-29)21-9-7-5-3-4-6-8-10-22-18-12-16(2)28-20-24-14-26-30(18)20/h11-14,21-22H,3-10H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,15,16,17,18,19,20,5,6,1,2,9,10,7,8,3,4,29,30,21,22,23,24,25,26,27,28/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)(27,28)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;s5;s6;s9;s10;;s13;s13;s14;s15;s16;s17;s18;s1d3;s2d4;d1;d2;s3d9;s4d10;s3s7s23;s4s8s24;s7s19;s8s20;s1;s2;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s29;s30;/rC:3.2858,-.5036,0;-9.344,8.0194,0;1.736,-1.0071,0;-7.7942,8.5229,0;;-6.0582,7.5158,0;.868,.5079,0;-6.9262,7.0079,0;0,-1.0058,0;-6.0582,8.5216,0;-.8653,-1.507,0;-5.1929,9.0228,0;-2.5961,3.5079,0;-3.4621,4.0079,0;-1.7301,3.0079,0;-4.3282,4.5079,0;-.8641,2.5079,0;-5.1942,5.0079,0;.002,2.0079,0;-6.0602,5.5079,0;2.6938,-1.3184,0;-8.752,8.8342,0;2.6938,.311,0;-8.752,7.2048,0;.868,-1.5037,0;-6.9262,9.0195,0;1.736,0,0;-7.7942,7.5158,0;.868,1.5079,0;-6.9262,6.0079,0;3.7858,-.5036,0;-9.844,8.0194,0;-.4337,.2487,0;-5.6245,7.2671,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-5.4435,9.4555,0;-4.9423,8.5901,0;-4.7602,9.2734,0;-2.3461,3.9409,0;-2.8461,3.0749,0;-3.7121,3.5749,0;-3.2121,4.4409,0;-1.4801,3.4409,0;-1.9801,2.5749,0;-4.5782,4.0749,0;-4.0782,4.9409,0;-.6141,2.9409,0;-1.1141,2.0749,0;-5.4442,4.5749,0;-4.9442,5.4409,0;.252,2.4409,0;-.248,1.5749,0;-6.3102,5.0749,0;-5.8102,5.9409,0;1.301,1.7579,0;-7.3592,5.7579,0;
Duplicates	CHEMBL5185554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185554.sdf