CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197911_p7 (2540816)

Formula C₂₀H₃₃N₈O

MW 401.53

InChIKey LXKSIEBMEPDEFX-YFRSPPORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.2916

PSA 119.65

MR 125.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.05337

PM7_Total_Energy_ev -4680.36462

PM7_Electronic_Energy_ev -45343.75412

PM7_Dipole_Debye 7.48011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -3.182

PM7_COSMO_Area_square_ang 393.46

PM7_COSMO_Volue_cubic_ang 511.13

PM7_Electron_Affinity_ev 3.182

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -6.974

PM7_Electronigativity_ev 6.974

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 6.4130638185654005

OPENEYE_Name ~{N}2-[6-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]hexyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCCCCNc3nc(nc(n3)N)N)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCCCCNc1nc(N)nc(n1)N

InChI 1/C20H32N8O/c1-29-17-9-5-4-8-16(17)28-14-12-27(13-15-28)11-7-3-2-6-10-23-20-25-18(21)24-19(22)26-20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H5,21,22,23,24,25,26)/p+1/fC20H33N8O/h23,27H,21-22H2/q+1

InChI_3D 1S/C20H32N8O/c1-29-17-9-5-4-8-16(17)28-14-12-27(13-15-28)11-7-3-2-6-10-23-20-25-18(21)24-19(22)26-20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H5,21,22,23,24,25,26)/p+1

AuxInfo 1/1/N:14,16,15,1,2,18,17,3,4,20,19,12,13,10,11,5,6,7,8,9,26,27,28,21,22,23,25,24,29/E:(12,13)(14,15)(18,19)(21,22)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;s17;s18;d7s8;s7d9;d8s9;s5s10s11;s12s13s19;s7;s8;s9s20;s6s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s27;s28;s25;/rC:13.8958,-3.4777,0;14.2443,-2.5403,0;12.9108,-3.6503,0;13.6012,-1.7677,0;12.2677,-2.8777,0;12.6097,-1.9325,0;;.8675,-1.5027,0;1.735,0,0;10.6429,-2.2818,0;10.9424,-3.9906,0;9.6529,-2.4554,0;9.9524,-4.1641,0;12.3157,-.2256,0;6.0607,-1.5128,0;5.1961,-1.0102,0;6.9252,-2.0153,0;4.3316,-.5077,0;7.7898,-2.5179,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;11.2827,-3.0503,0;9.3027,-3.3973,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;11.97,-1.1639,0;14.2157,-3.862,0;14.7372,-2.4562,0;12.7386,-4.1197,0;13.7755,-1.2991,0;11.0766,-2.0331,0;10.4728,-1.8117,0;10.9423,-4.4906,0;11.4348,-4.077,0;9.6543,-1.9554,0;9.1609,-2.3661,0;9.5201,-4.4153,0;10.1238,-4.6338,0;12.7849,-.3984,0;11.8465,-.0527,0;12.4886,.2436,0;5.8094,-1.945,0;6.312,-1.0805,0;5.4474,-.5779,0;4.9449,-1.4425,0;6.674,-2.4476,0;7.1765,-1.583,0;4.5829,-.0754,0;4.0803,-.9399,0;7.5385,-2.9501,0;8.0411,-2.0856,0;3.7183,.4272,0;3.2158,-.4374,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;8.9817,-3.7807,0;

Duplicates CHEMBL5197911_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p7.sdf

Formula	C₂₀H₃₃N₈O
MW	401.53
InChIKey	LXKSIEBMEPDEFX-YFRSPPORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.2916
PSA	119.65
MR	125.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.05337
PM7_Total_Energy_ev	-4680.36462
PM7_Electronic_Energy_ev	-45343.75412
PM7_Dipole_Debye	7.48011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-3.182
PM7_COSMO_Area_square_ang	393.46
PM7_COSMO_Volue_cubic_ang	511.13
PM7_Electron_Affinity_ev	3.182
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-6.974
PM7_Electronigativity_ev	6.974
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	6.4130638185654005
OPENEYE_Name	~{N}2-[6-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCCCCNc3nc(nc(n3)N)N)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCCCCNc1nc(N)nc(n1)N
InChI	1/C20H32N8O/c1-29-17-9-5-4-8-16(17)28-14-12-27(13-15-28)11-7-3-2-6-10-23-20-25-18(21)24-19(22)26-20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H5,21,22,23,24,25,26)/p+1/fC20H33N8O/h23,27H,21-22H2/q+1
InChI_3D	1S/C20H32N8O/c1-29-17-9-5-4-8-16(17)28-14-12-27(13-15-28)11-7-3-2-6-10-23-20-25-18(21)24-19(22)26-20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H5,21,22,23,24,25,26)/p+1
AuxInfo	1/1/N:14,16,15,1,2,18,17,3,4,20,19,12,13,10,11,5,6,7,8,9,26,27,28,21,22,23,25,24,29/E:(12,13)(14,15)(18,19)(21,22)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;s17;s18;d7s8;s7d9;d8s9;s5s10s11;s12s13s19;s7;s8;s9s20;s6s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s27;s28;s25;/rC:13.8958,-3.4777,0;14.2443,-2.5403,0;12.9108,-3.6503,0;13.6012,-1.7677,0;12.2677,-2.8777,0;12.6097,-1.9325,0;;.8675,-1.5027,0;1.735,0,0;10.6429,-2.2818,0;10.9424,-3.9906,0;9.6529,-2.4554,0;9.9524,-4.1641,0;12.3157,-.2256,0;6.0607,-1.5128,0;5.1961,-1.0102,0;6.9252,-2.0153,0;4.3316,-.5077,0;7.7898,-2.5179,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;11.2827,-3.0503,0;9.3027,-3.3973,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;11.97,-1.1639,0;14.2157,-3.862,0;14.7372,-2.4562,0;12.7386,-4.1197,0;13.7755,-1.2991,0;11.0766,-2.0331,0;10.4728,-1.8117,0;10.9423,-4.4906,0;11.4348,-4.077,0;9.6543,-1.9554,0;9.1609,-2.3661,0;9.5201,-4.4153,0;10.1238,-4.6338,0;12.7849,-.3984,0;11.8465,-.0527,0;12.4886,.2436,0;5.8094,-1.945,0;6.312,-1.0805,0;5.4474,-.5779,0;4.9449,-1.4425,0;6.674,-2.4476,0;7.1765,-1.583,0;4.5829,-.0754,0;4.0803,-.9399,0;7.5385,-2.9501,0;8.0411,-2.0856,0;3.7183,.4272,0;3.2158,-.4374,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;8.9817,-3.7807,0;
Duplicates	CHEMBL5197911_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p7.sdf