CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187317_p0 (2529216)

Formula C₁₉H₃₀N₈O

MW 386.5

InChIKey QWZAQKYTKIEATF-OYSUDCQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 6

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 1.08

logP 2.6873

PSA 118.45

MR 119.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.53174

PM7_Total_Energy_ev -4522.65046

PM7_Electronic_Energy_ev -36844.88263

PM7_Dipole_Debye 1.70433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.039

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 430.25

PM7_COSMO_Volue_cubic_ang 476.46

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 8.039

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -3.8765

PM7_Electronigativity_ev 3.8765

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 1.8050753453453454

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

SMILES c1ccc(c(c1)N2CCN(CC2)CCCCCNc3nc(nc(n3)N)N)OC

Canonical_SMILES COc1ccccc1N1CCN(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)/f/h22H,20-21H2

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)

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:58nCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.5056,11.0051,0;2.6439,11.5127,0;3.5026,10.0051,0;1.7705,11.0153,0;2.6291,9.5076,0;1.7586,10.0102,0;;.8675,-1.5027,0;1.735,0,0;1.7573,8.0126,0;3.4921,8.0075,0;1.7543,7.0075,0;3.4891,7.0024,0;.0266,10.0204,0;2.6113,3.4974,0;2.6143,4.4974,0;2.6084,2.4974,0;2.6172,5.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6261,8.5076,0;2.6202,6.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.8896,9.5153,0;3.94,11.2525,0;2.6476,12.0127,0;3.9345,9.7531,0;1.3397,11.2691,0;1.5885,8.4832,0;1.2645,7.9277,0;3.9843,7.9196,0;3.6636,8.4771,0;1.2623,7.0967,0;1.5801,6.5388,0;3.6605,6.5327,0;3.9816,7.0887,0;.2791,10.4519,0;-.226,9.5889,0;-.4049,10.2729,0;2.1114,3.4989,0;3.1113,3.496,0;3.1143,4.4959,0;2.1143,4.4989,0;2.1084,2.4989,0;3.1084,2.496,0;3.1172,5.4959,0;2.1173,5.4989,0;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 CHEMBL5187317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p0.sdf

Formula	C₁₉H₃₀N₈O
MW	386.5
InChIKey	QWZAQKYTKIEATF-OYSUDCQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	6
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	1.08
logP	2.6873
PSA	118.45
MR	119.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.53174
PM7_Total_Energy_ev	-4522.65046
PM7_Electronic_Energy_ev	-36844.88263
PM7_Dipole_Debye	1.70433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.039
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	430.25
PM7_COSMO_Volue_cubic_ang	476.46
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	8.039
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-3.8765
PM7_Electronigativity_ev	3.8765
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	1.8050753453453454
OPENEYE_Name	~{N}2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCCCNc3nc(nc(n3)N)N)OC
Canonical_SMILES	COc1ccccc1N1CCN(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)/f/h22H,20-21H2
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)
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:58nCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.5056,11.0051,0;2.6439,11.5127,0;3.5026,10.0051,0;1.7705,11.0153,0;2.6291,9.5076,0;1.7586,10.0102,0;;.8675,-1.5027,0;1.735,0,0;1.7573,8.0126,0;3.4921,8.0075,0;1.7543,7.0075,0;3.4891,7.0024,0;.0266,10.0204,0;2.6113,3.4974,0;2.6143,4.4974,0;2.6084,2.4974,0;2.6172,5.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6261,8.5076,0;2.6202,6.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.8896,9.5153,0;3.94,11.2525,0;2.6476,12.0127,0;3.9345,9.7531,0;1.3397,11.2691,0;1.5885,8.4832,0;1.2645,7.9277,0;3.9843,7.9196,0;3.6636,8.4771,0;1.2623,7.0967,0;1.5801,6.5388,0;3.6605,6.5327,0;3.9816,7.0887,0;.2791,10.4519,0;-.226,9.5889,0;-.4049,10.2729,0;2.1114,3.4989,0;3.1113,3.496,0;3.1143,4.4959,0;2.1143,4.4989,0;2.1084,2.4989,0;3.1084,2.496,0;3.1172,5.4959,0;2.1173,5.4989,0;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	CHEMBL5187317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187317_p0.sdf