CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187317_p7 (2529217)

Formula C₁₉H₃₁N₈O

MW 387.51

InChIKey QWZAQKYTKIEATF-WISVODHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 6

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 1.08

logP 2.9015

PSA 119.65

MR 120.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.35767

PM7_Total_Energy_ev -4530.16228

PM7_Electronic_Energy_ev -37631.18286

PM7_Dipole_Debye 9.86393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 433.22

PM7_COSMO_Volue_cubic_ang 481.51

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.304

PM7_Electronigativity_ev 7.304

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.0979797764768495

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCCCNc3nc(nc(n3)N)N)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCCCNc1nc(N)nc(n1)N

InChI 1/C19H30N8O/c1-28-16-8-4-3-7-15(16)27-13-11-26(12-14-27)10-6-2-5-9-22-19-24-17(20)23-18(21)25-19/h3-4,7-8H,2,5-6,9-14H2,1H3,(H5,20,21,22,23,24,25)/p+1/fC19H31N8O/h22,26H,20-21H2/q+1

InChI_3D 1S/C19H30N8O/c1-28-16-8-4-3-7-15(16)27-13-11-26(12-14-27)10-6-2-5-9-22-19-24-17(20)23-18(21)25-19/h3-4,7-8H,2,5-6,9-14H2,1H3,(H5,20,21,22,23,24,25)/p+1

AuxInfo 1/1/N:14,15,1,2,17,16,3,4,19,18,12,13,10,11,5,6,7,8,9,25,26,27,20,21,22,24,23,28/E:(11,12)(13,14)(17,18)(20,21)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;s17;d7s8;s7d9;d8s9;s5s10s11;s12s13s18;s7;s8;s9s19;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;s25;s25;s26;s26;s27;s24;/rC:12.7302,-1.2572,0;13.3767,-2.0201,0;11.7452,-1.4299,0;13.0347,-2.9654,0;11.4032,-2.3751,0;12.0462,-3.1477,0;;.8675,-1.5027,0;1.735,0,0;9.7783,-1.7793,0;10.0778,-3.488,0;8.7883,-1.9528,0;9.0878,-3.6616,0;12.3503,-4.8528,0;5.1961,-1.0102,0;6.0607,-1.5128,0;4.3316,-.5077,0;6.9252,-2.0153,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;10.4182,-2.5478,0;8.4382,-2.8948,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;11.706,-4.088,0;12.9003,-.787,0;13.8688,-1.9316,0;11.4236,-1.047,0;13.358,-3.3468,0;10.2121,-1.5305,0;9.6082,-1.3091,0;10.0778,-3.988,0;10.5703,-3.5745,0;8.7898,-1.4528,0;8.2963,-1.8636,0;8.6555,-3.9128,0;9.2592,-4.1312,0;12.7327,-4.5307,0;11.9679,-5.1749,0;12.6724,-5.2352,0;5.4474,-.5779,0;4.9449,-1.4425,0;5.8094,-1.945,0;6.312,-1.0805,0;4.5829,-.0754,0;4.0803,-.9399,0;6.674,-2.4476,0;7.1765,-1.583,0;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;8.1171,-3.2781,0;

Duplicates CHEMBL5187317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p7.sdf

Formula	C₁₉H₃₁N₈O
MW	387.51
InChIKey	QWZAQKYTKIEATF-WISVODHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	6
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	1.08
logP	2.9015
PSA	119.65
MR	120.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.35767
PM7_Total_Energy_ev	-4530.16228
PM7_Electronic_Energy_ev	-37631.18286
PM7_Dipole_Debye	9.86393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	433.22
PM7_COSMO_Volue_cubic_ang	481.51
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.304
PM7_Electronigativity_ev	7.304
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.0979797764768495
OPENEYE_Name	~{N}2-[5-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]pentyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCCCNc3nc(nc(n3)N)N)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCCCNc1nc(N)nc(n1)N
InChI	1/C19H30N8O/c1-28-16-8-4-3-7-15(16)27-13-11-26(12-14-27)10-6-2-5-9-22-19-24-17(20)23-18(21)25-19/h3-4,7-8H,2,5-6,9-14H2,1H3,(H5,20,21,22,23,24,25)/p+1/fC19H31N8O/h22,26H,20-21H2/q+1
InChI_3D	1S/C19H30N8O/c1-28-16-8-4-3-7-15(16)27-13-11-26(12-14-27)10-6-2-5-9-22-19-24-17(20)23-18(21)25-19/h3-4,7-8H,2,5-6,9-14H2,1H3,(H5,20,21,22,23,24,25)/p+1
AuxInfo	1/1/N:14,15,1,2,17,16,3,4,19,18,12,13,10,11,5,6,7,8,9,25,26,27,20,21,22,24,23,28/E:(11,12)(13,14)(17,18)(20,21)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;s17;d7s8;s7d9;d8s9;s5s10s11;s12s13s18;s7;s8;s9s19;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;s25;s25;s26;s26;s27;s24;/rC:12.7302,-1.2572,0;13.3767,-2.0201,0;11.7452,-1.4299,0;13.0347,-2.9654,0;11.4032,-2.3751,0;12.0462,-3.1477,0;;.8675,-1.5027,0;1.735,0,0;9.7783,-1.7793,0;10.0778,-3.488,0;8.7883,-1.9528,0;9.0878,-3.6616,0;12.3503,-4.8528,0;5.1961,-1.0102,0;6.0607,-1.5128,0;4.3316,-.5077,0;6.9252,-2.0153,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;10.4182,-2.5478,0;8.4382,-2.8948,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;11.706,-4.088,0;12.9003,-.787,0;13.8688,-1.9316,0;11.4236,-1.047,0;13.358,-3.3468,0;10.2121,-1.5305,0;9.6082,-1.3091,0;10.0778,-3.988,0;10.5703,-3.5745,0;8.7898,-1.4528,0;8.2963,-1.8636,0;8.6555,-3.9128,0;9.2592,-4.1312,0;12.7327,-4.5307,0;11.9679,-5.1749,0;12.6724,-5.2352,0;5.4474,-.5779,0;4.9449,-1.4425,0;5.8094,-1.945,0;6.312,-1.0805,0;4.5829,-.0754,0;4.0803,-.9399,0;6.674,-2.4476,0;7.1765,-1.583,0;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;8.1171,-3.2781,0;
Duplicates	CHEMBL5187317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p7.sdf