CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198225 (2541147)

Formula C₂₆H₂₂N₆O₂

MW 450.5

InChIKey PDAVVBWSSUTCIT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.7857

PSA 116.68

MR 128.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.0978

PM7_Total_Energy_ev -5196.02431

PM7_Electronic_Energy_ev -45514.96868

PM7_Dipole_Debye 2.51852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 455.03

PM7_COSMO_Volue_cubic_ang 530.12

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.3464489532264476

OPENEYE_Name ~{N}-(2-hydroxyethyl)-4-[5-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-6-yl]benzamide

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)C(=O)NCCO

Canonical_SMILES OCCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1ccnc2

InChI 1/C26H22N6O2/c33-13-12-28-26(34)19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)30-23(31-32-25)14-20-15-29-22-16-27-11-10-21(20)22/h1-11,15-16,29,33H,12-14H2,(H,28,34)/f/h28H

InChI_3D 1S/C26H22N6O2/c33-13-12-28-26(34)19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)30-23(31-32-25)14-20-15-29-22-16-27-11-10-21(20)22/h1-11,15-16,29,33H,12-14H2,(H,28,34)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,25,26,24,13,12,15,16,17,18,14,19,22,20,21,23,27,32,31,28,30,29,34,33/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;s10;d4s5;s6d7;s8d9;d13s14;s12d14;s15;s16d20;;s17;s18s22;;s25;s11d12;s20d22;s21;s22d29;s13s19;s23s25;d23;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s31;s32;s34;/rC:.4246,6.697,0;1.4015,6.9105,0;.1155,5.7459,0;2.0763,6.1654,0;.7903,5.0008,0;3.562,5.8107,0;5.2144,5.2818,0;3.8685,6.7681,0;5.5209,6.2391,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;1.7741,5.2068,0;4.2366,5.0724,0;4.8495,6.9871,0;2.6938,.311,0;1.736,-1.0071,0;2.9488,3.9097,0;3.9317,4.12,0;3.3119,2.2131,0;5.1543,7.9395,0;3.0028,1.262,0;4.7868,9.6322,0;5.0917,10.5846,0;0,-1.0058,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;4.482,8.6798,0;6.1316,8.1517,0;5.3965,11.5369,0;.0889,7.0676,0;1.554,7.3867,0;-.3734,5.6412,0;2.5647,6.2722,0;.6357,4.5253,0;3.0736,5.7039,0;5.5501,4.9112,0;3.5312,7.1372,0;6.0098,6.3438,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;5.263,9.4797,0;4.3106,9.7846,0;4.6155,10.737,0;5.5679,10.4321,0;2.8483,-1.7939,0;3.9933,8.5737,0;5.0604,11.9071,0;

Duplicates CHEMBL5198225

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198225.sdf

Formula	C₂₆H₂₂N₆O₂
MW	450.5
InChIKey	PDAVVBWSSUTCIT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.7857
PSA	116.68
MR	128.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.0978
PM7_Total_Energy_ev	-5196.02431
PM7_Electronic_Energy_ev	-45514.96868
PM7_Dipole_Debye	2.51852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	455.03
PM7_COSMO_Volue_cubic_ang	530.12
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.3464489532264476
OPENEYE_Name	~{N}-(2-hydroxyethyl)-4-[5-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-6-yl]benzamide
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1ccnc2
InChI	1/C26H22N6O2/c33-13-12-28-26(34)19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)30-23(31-32-25)14-20-15-29-22-16-27-11-10-21(20)22/h1-11,15-16,29,33H,12-14H2,(H,28,34)/f/h28H
InChI_3D	1S/C26H22N6O2/c33-13-12-28-26(34)19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)30-23(31-32-25)14-20-15-29-22-16-27-11-10-21(20)22/h1-11,15-16,29,33H,12-14H2,(H,28,34)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,25,26,24,13,12,15,16,17,18,14,19,22,20,21,23,27,32,31,28,30,29,34,33/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;s10;d4s5;s6d7;s8d9;d13s14;s12d14;s15;s16d20;;s17;s18s22;;s25;s11d12;s20d22;s21;s22d29;s13s19;s23s25;d23;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s31;s32;s34;/rC:.4246,6.697,0;1.4015,6.9105,0;.1155,5.7459,0;2.0763,6.1654,0;.7903,5.0008,0;3.562,5.8107,0;5.2144,5.2818,0;3.8685,6.7681,0;5.5209,6.2391,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;1.7741,5.2068,0;4.2366,5.0724,0;4.8495,6.9871,0;2.6938,.311,0;1.736,-1.0071,0;2.9488,3.9097,0;3.9317,4.12,0;3.3119,2.2131,0;5.1543,7.9395,0;3.0028,1.262,0;4.7868,9.6322,0;5.0917,10.5846,0;0,-1.0058,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;4.482,8.6798,0;6.1316,8.1517,0;5.3965,11.5369,0;.0889,7.0676,0;1.554,7.3867,0;-.3734,5.6412,0;2.5647,6.2722,0;.6357,4.5253,0;3.0736,5.7039,0;5.5501,4.9112,0;3.5312,7.1372,0;6.0098,6.3438,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;5.263,9.4797,0;4.3106,9.7846,0;4.6155,10.737,0;5.5679,10.4321,0;2.8483,-1.7939,0;3.9933,8.5737,0;5.0604,11.9071,0;
Duplicates	CHEMBL5198225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198225.sdf