CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197911_p0 (2540815)

Formula C₂₀H₃₂N₈O

MW 400.53

InChIKey LXKSIEBMEPDEFX-UGZUOPARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.0774

PSA 118.45

MR 124.249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.29593

PM7_Total_Energy_ev -4672.51555

PM7_Electronic_Energy_ev -41655.14967

PM7_Dipole_Debye 3.3114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.947

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 437.82

PM7_COSMO_Volue_cubic_ang 507.12

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 7.947

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -3.787

PM7_Electronigativity_ev 3.787

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 1.723722235576923

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

SMILES c1ccc(c(c1)N2CCN(CC2)CCCCCCNc3nc(nc(n3)N)N)OC

Canonical_SMILES COc1ccccc1N1CCN(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)/f/h23H,21-22H2

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)

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:61nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7644,12.0102,0;2.629,12.5128,0;1.7615,11.0102,0;3.4995,12.0102,0;2.632,10.5076,0;3.5055,11.005,0;;.8675,-1.5027,0;1.735,0,0;3.495,9.0074,0;1.7602,9.0126,0;3.492,8.0024,0;1.7573,8.0075,0;5.2375,11.005,0;2.6143,4.4974,0;2.6113,3.4974,0;2.6172,5.4974,0;2.6084,2.4974,0;2.6202,6.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6291,9.5076,0;2.6231,7.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.3715,10.505,0;1.3314,12.2602,0;2.6283,13.0128,0;1.3281,10.7608,0;3.9318,12.2614,0;3.6665,9.4771,0;3.9872,8.9196,0;1.2675,8.9276,0;1.5915,9.4832,0;3.9845,8.0887,0;3.6635,7.5327,0;1.583,7.5388,0;1.2653,8.0967,0;4.9875,11.438,0;5.4875,10.572,0;5.6705,11.255,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1113,3.496,0;2.1114,3.4989,0;2.1173,5.4989,0;3.1172,5.4959,0;3.1084,2.496,0;2.1084,2.4989,0;2.1202,6.4989,0;3.1202,6.4959,0;3.1054,1.496,0;2.1054,1.4989,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;3.0348,.2462,0;

Duplicates CHEMBL5197911_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p0.sdf

Formula	C₂₀H₃₂N₈O
MW	400.53
InChIKey	LXKSIEBMEPDEFX-UGZUOPARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.0774
PSA	118.45
MR	124.249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.29593
PM7_Total_Energy_ev	-4672.51555
PM7_Electronic_Energy_ev	-41655.14967
PM7_Dipole_Debye	3.3114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.947
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	437.82
PM7_COSMO_Volue_cubic_ang	507.12
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	7.947
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-3.787
PM7_Electronigativity_ev	3.787
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	1.723722235576923
OPENEYE_Name	~{N}2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCCCCNc3nc(nc(n3)N)N)OC
Canonical_SMILES	COc1ccccc1N1CCN(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)/f/h23H,21-22H2
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)
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:61nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7644,12.0102,0;2.629,12.5128,0;1.7615,11.0102,0;3.4995,12.0102,0;2.632,10.5076,0;3.5055,11.005,0;;.8675,-1.5027,0;1.735,0,0;3.495,9.0074,0;1.7602,9.0126,0;3.492,8.0024,0;1.7573,8.0075,0;5.2375,11.005,0;2.6143,4.4974,0;2.6113,3.4974,0;2.6172,5.4974,0;2.6084,2.4974,0;2.6202,6.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6291,9.5076,0;2.6231,7.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.3715,10.505,0;1.3314,12.2602,0;2.6283,13.0128,0;1.3281,10.7608,0;3.9318,12.2614,0;3.6665,9.4771,0;3.9872,8.9196,0;1.2675,8.9276,0;1.5915,9.4832,0;3.9845,8.0887,0;3.6635,7.5327,0;1.583,7.5388,0;1.2653,8.0967,0;4.9875,11.438,0;5.4875,10.572,0;5.6705,11.255,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1113,3.496,0;2.1114,3.4989,0;2.1173,5.4989,0;3.1172,5.4959,0;3.1084,2.496,0;2.1084,2.4989,0;2.1202,6.4989,0;3.1202,6.4959,0;3.1054,1.496,0;2.1054,1.4989,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;3.0348,.2462,0;
Duplicates	CHEMBL5197911_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197911_p0.sdf