CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189648_p0 (2531743)

Formula C₂₇H₃₅N₉

MW 485.63

InChIKey ZIFFFWPXBIDEFZ-BLUBFANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.3341

PSA 111.02

MR 154.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.55819

PM7_Total_Energy_ev -5463.40174

PM7_Electronic_Energy_ev -56295.13084

PM7_Dipole_Debye 3.33274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 485.79

PM7_COSMO_Volue_cubic_ang 616.95

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.0995

PM7_Electronigativity_ev 4.0995

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.0603040639941157

OPENEYE_Name ~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc(cc1)N2CCN(CC2)CCCCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N

Canonical_SMILES Nc1nc(NCCCCN2CCN(CC2)c2ccccc2)nc(n1)NCCc1c[nH]c2c1cccc2

InChI 1/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)/f/h29-30H,28H2

InChI_3D 1S/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)

AuxInfo 1/1/N:1,4,5,2,3,24,23,8,9,6,7,22,27,26,25,20,21,18,19,10,12,14,11,13,15,17,16,34,36,35,31,29,28,30,33,32/E:(2,3)(8,9)(16,17)(18,19)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s10s13;s14s18s19;s20s21s25;s15;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s34;s35;s36;/rC:16.7237,-4.1475,0;;0,1.0058,0;16.4147,-3.1964,0;16.0589,-4.8946,0;.868,-.4978,0;.868,1.5138,0;15.4308,-2.9903,0;15.075,-4.6884,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;14.756,-3.7352,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4681,-2.5792,0;13.1124,-4.2771,0;12.4844,-2.373,0;12.1286,-4.071,0;3.0028,-1.2636,0;9.8523,-2.7078,0;8.8736,-2.5027,0;10.8311,-2.9129,0;3.3117,-2.2146,0;7.8948,-2.2976,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;13.7773,-3.5302,0;11.8098,-3.1179,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;17.2131,-4.25,0;-.4327,-.2506,0;-.4337,1.2545,0;16.7487,-2.8244,0;16.2154,-5.3694,0;.8677,-.9978,0;.868,2.0138,0;15.2764,-2.5148,0;14.7426,-5.0619,0;3.7858,.5023,0;13.9632,-2.509,0;13.4846,-2.0794,0;12.9268,-4.7414,0;13.5377,-4.54,0;12.6713,-1.9093,0;12.0606,-2.1077,0;11.634,-4.1439,0;12.1136,-4.5707,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.7498,-3.1972,0;9.9548,-2.2184,0;8.9761,-2.0133,0;8.771,-2.9921,0;10.7285,-3.4022,0;10.9336,-2.4235,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;

Duplicates CHEMBL5189648_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p0.sdf

Formula	C₂₇H₃₅N₉
MW	485.63
InChIKey	ZIFFFWPXBIDEFZ-BLUBFANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.3341
PSA	111.02
MR	154.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.55819
PM7_Total_Energy_ev	-5463.40174
PM7_Electronic_Energy_ev	-56295.13084
PM7_Dipole_Debye	3.33274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	485.79
PM7_COSMO_Volue_cubic_ang	616.95
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.0995
PM7_Electronigativity_ev	4.0995
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.0603040639941157
OPENEYE_Name	~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(cc1)N2CCN(CC2)CCCCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N
Canonical_SMILES	Nc1nc(NCCCCN2CCN(CC2)c2ccccc2)nc(n1)NCCc1c[nH]c2c1cccc2
InChI	1/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)/f/h29-30H,28H2
InChI_3D	1S/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)
AuxInfo	1/1/N:1,4,5,2,3,24,23,8,9,6,7,22,27,26,25,20,21,18,19,10,12,14,11,13,15,17,16,34,36,35,31,29,28,30,33,32/E:(2,3)(8,9)(16,17)(18,19)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s10s13;s14s18s19;s20s21s25;s15;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s34;s35;s36;/rC:16.7237,-4.1475,0;;0,1.0058,0;16.4147,-3.1964,0;16.0589,-4.8946,0;.868,-.4978,0;.868,1.5138,0;15.4308,-2.9903,0;15.075,-4.6884,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;14.756,-3.7352,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4681,-2.5792,0;13.1124,-4.2771,0;12.4844,-2.373,0;12.1286,-4.071,0;3.0028,-1.2636,0;9.8523,-2.7078,0;8.8736,-2.5027,0;10.8311,-2.9129,0;3.3117,-2.2146,0;7.8948,-2.2976,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;13.7773,-3.5302,0;11.8098,-3.1179,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;17.2131,-4.25,0;-.4327,-.2506,0;-.4337,1.2545,0;16.7487,-2.8244,0;16.2154,-5.3694,0;.8677,-.9978,0;.868,2.0138,0;15.2764,-2.5148,0;14.7426,-5.0619,0;3.7858,.5023,0;13.9632,-2.509,0;13.4846,-2.0794,0;12.9268,-4.7414,0;13.5377,-4.54,0;12.6713,-1.9093,0;12.0606,-2.1077,0;11.634,-4.1439,0;12.1136,-4.5707,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.7498,-3.1972,0;9.9548,-2.2184,0;8.9761,-2.0133,0;8.771,-2.9921,0;10.7285,-3.4022,0;10.9336,-2.4235,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;
Duplicates	CHEMBL5189648_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p0.sdf