CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197737_p0 (2540630)

Formula C₁₈H₂₈N₈O

MW 372.47

InChIKey IBPKFKZAYBVENB-VUVPTNNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

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 0.59

logP 2.2972

PSA 118.45

MR 114.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.64784

PM7_Total_Energy_ev -4372.69385

PM7_Electronic_Energy_ev -34899.75163

PM7_Dipole_Debye 2.21538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 411.91

PM7_COSMO_Volue_cubic_ang 456.36

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -3.9135

PM7_Electronigativity_ev 3.9135

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 1.8357284250269688

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

SMILES c1ccc(c(c1)N2CCN(CC2)CCCCNc3nc(nc(n3)N)N)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCCNc1nc(N)nc(n1)N

InChI 1/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)/f/h21H,19-20H2

InChI_3D 1S/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)

AuxInfo 1/1/N:14,1,2,16,15,3,4,18,17,12,13,10,11,5,6,7,8,9,24,25,26,19,20,21,23,22,27/E:(10,11)(12,13)(16,17)(19,20)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;d7s8;s7d9;d8s9;s5s10s11;s12s13s17;s7;s8;s9s18;s6s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;/rC:1.7585,10.0102,0;2.6231,10.5128,0;1.7556,9.0102,0;3.4936,10.0102,0;2.6261,8.5076,0;3.4996,9.005,0;;.8675,-1.5027,0;1.735,0,0;3.4891,7.0075,0;1.7543,7.0126,0;3.4861,6.0024,0;1.7514,6.0075,0;5.2316,9.005,0;2.6113,3.4974,0;2.6084,2.4974,0;2.6143,4.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6232,7.5076,0;2.6172,5.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.3656,8.505,0;1.3255,10.2602,0;2.6224,11.0128,0;1.3222,8.7608,0;3.9259,10.2614,0;3.6606,7.4771,0;3.9813,6.9196,0;1.2616,6.9277,0;1.5856,7.4832,0;3.9786,6.0887,0;3.6576,5.5327,0;1.5771,5.5388,0;1.2594,6.0967,0;4.9816,9.438,0;5.4816,8.572,0;5.6646,9.255,0;2.1114,3.4989,0;3.1113,3.496,0;3.1084,2.496,0;2.1084,2.4989,0;2.1143,4.4989,0;3.1143,4.4959,0;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 CHEMBL5197737_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p0.sdf

Formula	C₁₈H₂₈N₈O
MW	372.47
InChIKey	IBPKFKZAYBVENB-VUVPTNNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
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	0.59
logP	2.2972
PSA	118.45
MR	114.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.64784
PM7_Total_Energy_ev	-4372.69385
PM7_Electronic_Energy_ev	-34899.75163
PM7_Dipole_Debye	2.21538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	411.91
PM7_COSMO_Volue_cubic_ang	456.36
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-3.9135
PM7_Electronigativity_ev	3.9135
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	1.8357284250269688
OPENEYE_Name	~{N}2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCCNc3nc(nc(n3)N)N)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCCNc1nc(N)nc(n1)N
InChI	1/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)/f/h21H,19-20H2
InChI_3D	1S/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)
AuxInfo	1/1/N:14,1,2,16,15,3,4,18,17,12,13,10,11,5,6,7,8,9,24,25,26,19,20,21,23,22,27/E:(10,11)(12,13)(16,17)(19,20)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;d7s8;s7d9;d8s9;s5s10s11;s12s13s17;s7;s8;s9s18;s6s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;/rC:1.7585,10.0102,0;2.6231,10.5128,0;1.7556,9.0102,0;3.4936,10.0102,0;2.6261,8.5076,0;3.4996,9.005,0;;.8675,-1.5027,0;1.735,0,0;3.4891,7.0075,0;1.7543,7.0126,0;3.4861,6.0024,0;1.7514,6.0075,0;5.2316,9.005,0;2.6113,3.4974,0;2.6084,2.4974,0;2.6143,4.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6232,7.5076,0;2.6172,5.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.3656,8.505,0;1.3255,10.2602,0;2.6224,11.0128,0;1.3222,8.7608,0;3.9259,10.2614,0;3.6606,7.4771,0;3.9813,6.9196,0;1.2616,6.9277,0;1.5856,7.4832,0;3.9786,6.0887,0;3.6576,5.5327,0;1.5771,5.5388,0;1.2594,6.0967,0;4.9816,9.438,0;5.4816,8.572,0;5.6646,9.255,0;2.1114,3.4989,0;3.1113,3.496,0;3.1084,2.496,0;2.1084,2.4989,0;2.1143,4.4989,0;3.1143,4.4959,0;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	CHEMBL5197737_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p0.sdf