CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194826 (2537469)

Formula C₂₃H₂₆N₈

MW 414.51

InChIKey ZVDYCLIYIAFRGQ-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.7005

PSA 98.99

MR 131.186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.39249

PM7_Total_Energy_ev -4664.18697

PM7_Electronic_Energy_ev -41547.8241

PM7_Dipole_Debye 3.11857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.97

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 430.41

PM7_COSMO_Volue_cubic_ang 501.07

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 7.97

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -4.0075

PM7_Electronigativity_ev 4.0075

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 2.026505520504732

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

SMILES c1ccc(cc1)N2CCN(CC2)c3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N

Canonical_SMILES Nc1nc(NCCc2c[nH]c3c2cccc3)nc(n1)N1CCN(CC1)c1ccccc1

InChI 1/C23H26N8/c24-21-27-22(25-11-10-17-16-26-20-9-5-4-8-19(17)20)29-23(28-21)31-14-12-30(13-15-31)18-6-2-1-3-7-18/h1-9,16,26H,10-15H2,(H3,24,25,27,28,29)/f/h25H,24H2

InChI_3D 1S/C23H26N8/c24-21-27-22(25-11-10-17-16-26-20-9-5-4-8-19(17)20)29-23(28-21)31-14-12-30(13-15-31)18-6-2-1-3-7-18/h1-9,16,26H,10-15H2,(H3,24,25,27,28,29)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,22,23,18,19,20,21,10,12,14,11,13,16,17,15,30,31,27,26,24,25,28,29/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;s22;d15s16;s15d17;d16s17;s10s13;s14s18s19;s15s20s21;s16;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s30;s30;s31;/rC:10.3056,1.6076,0;;0,1.0058,0;9.3293,1.8242,0;10.6118,.6556,0;.868,-.4978,0;.868,1.5138,0;8.6523,1.0812,0;9.9347,-.0874,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.9516,.1217,0;6.2505,-2.8425,0;5.8848,-4.5386,0;4.5988,-3.3737,0;7.3017,-.4011,0;8.584,-1.5695,0;6.6248,-1.144,0;7.907,-2.3124,0;3.0028,-1.2636,0;3.3117,-2.2146,0;6.5583,-3.7994,0;5.2693,-2.6248,0;4.9066,-4.3306,0;2.6938,1.3169,0;8.278,-.6175,0;6.9241,-2.1033,0;6.1909,-5.4906,0;3.6207,-3.1657,0;10.6424,1.9772,0;-.4327,-.2506,0;-.4337,1.2545,0;9.1784,2.3009,0;11.1004,.5495,0;.8677,-.9978,0;.868,2.0138,0;8.1642,1.1895,0;10.0878,-.5634,0;3.7858,.5023,0;7.4926,.0611,0;6.8795,-.1332,0;8.8899,-1.9651,0;9.0264,-1.3366,0;6.32,-.7476,0;6.181,-1.3744,0;7.7188,-2.7756,0;8.33,-2.5791,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;5.8552,-5.8612,0;6.6797,-5.596,0;3.2861,-3.5373,0;

Duplicates CHEMBL5194826

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194826.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194826.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194826.sdf

Formula	C₂₃H₂₆N₈
MW	414.51
InChIKey	ZVDYCLIYIAFRGQ-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.7005
PSA	98.99
MR	131.186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.39249
PM7_Total_Energy_ev	-4664.18697
PM7_Electronic_Energy_ev	-41547.8241
PM7_Dipole_Debye	3.11857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.97
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	430.41
PM7_COSMO_Volue_cubic_ang	501.07
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	7.97
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-4.0075
PM7_Electronigativity_ev	4.0075
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	2.026505520504732
OPENEYE_Name	~{N}2-[2-(1~{H}-indol-3-yl)ethyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILES	c1ccc(cc1)N2CCN(CC2)c3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N
Canonical_SMILES	Nc1nc(NCCc2c[nH]c3c2cccc3)nc(n1)N1CCN(CC1)c1ccccc1
InChI	1/C23H26N8/c24-21-27-22(25-11-10-17-16-26-20-9-5-4-8-19(17)20)29-23(28-21)31-14-12-30(13-15-31)18-6-2-1-3-7-18/h1-9,16,26H,10-15H2,(H3,24,25,27,28,29)/f/h25H,24H2
InChI_3D	1S/C23H26N8/c24-21-27-22(25-11-10-17-16-26-20-9-5-4-8-19(17)20)29-23(28-21)31-14-12-30(13-15-31)18-6-2-1-3-7-18/h1-9,16,26H,10-15H2,(H3,24,25,27,28,29)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,22,23,18,19,20,21,10,12,14,11,13,16,17,15,30,31,27,26,24,25,28,29/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;s22;d15s16;s15d17;d16s17;s10s13;s14s18s19;s15s20s21;s16;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s30;s30;s31;/rC:10.3056,1.6076,0;;0,1.0058,0;9.3293,1.8242,0;10.6118,.6556,0;.868,-.4978,0;.868,1.5138,0;8.6523,1.0812,0;9.9347,-.0874,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.9516,.1217,0;6.2505,-2.8425,0;5.8848,-4.5386,0;4.5988,-3.3737,0;7.3017,-.4011,0;8.584,-1.5695,0;6.6248,-1.144,0;7.907,-2.3124,0;3.0028,-1.2636,0;3.3117,-2.2146,0;6.5583,-3.7994,0;5.2693,-2.6248,0;4.9066,-4.3306,0;2.6938,1.3169,0;8.278,-.6175,0;6.9241,-2.1033,0;6.1909,-5.4906,0;3.6207,-3.1657,0;10.6424,1.9772,0;-.4327,-.2506,0;-.4337,1.2545,0;9.1784,2.3009,0;11.1004,.5495,0;.8677,-.9978,0;.868,2.0138,0;8.1642,1.1895,0;10.0878,-.5634,0;3.7858,.5023,0;7.4926,.0611,0;6.8795,-.1332,0;8.8899,-1.9651,0;9.0264,-1.3366,0;6.32,-.7476,0;6.181,-1.3744,0;7.7188,-2.7756,0;8.33,-2.5791,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;5.8552,-5.8612,0;6.6797,-5.596,0;3.2861,-3.5373,0;
Duplicates	CHEMBL5194826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194826.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194826.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194826.sdf