CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195409 (2538124)

Formula C₂₃H₁₇N₅

MW 363.42

InChIKey WVDAAARHDKFXFG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.6727

PSA 67.35

MR 109.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.12109

PM7_Total_Energy_ev -3982.85996

PM7_Electronic_Energy_ev -33155.06534

PM7_Dipole_Debye 3.14366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 371.36

PM7_COSMO_Volue_cubic_ang 428.35

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.2541790668760635

OPENEYE_Name 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccn4)c5ccccc5

Canonical_SMILES c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccn2

InChI 1/C23H17N5/c1-3-8-16(9-4-1)21-22(17-10-5-2-6-11-17)28-27-20(26-21)14-18-15-25-23-19(18)12-7-13-24-23/h1-13,15H,14H2,(H,24,25)/f/h25H

InChI_3D 1S/C23H17N5/c1-3-8-16(9-4-1)21-22(17-10-5-2-6-11-17)28-27-20(26-21)14-18-15-25-23-19(18)12-7-13-24-23/h1-13,15H,14H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,23,14,16,17,18,15,22,19,20,21,24,28,25,27,26/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8;d9s10;d11s12;d14s15;s16;s17d19;d15;;s18s22;d13s21;s19d22;s20;s22d26;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s28;/rC:.4246,6.697,0;4.8495,6.9871,0;1.4015,6.9105,0;.1155,5.7459,0;5.524,6.2489,0;3.8716,6.7778,0;;.868,.5079,0;2.0763,6.1654,0;.7903,5.0008,0;5.2176,5.2915,0;3.5651,5.8204,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;1.7741,5.2068,0;4.2366,5.0724,0;2.6938,.311,0;2.9488,3.9097,0;3.9317,4.12,0;1.736,-1.0071,0;3.3119,2.2131,0;3.0028,1.262,0;.868,-1.5037,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;.0889,7.0676,0;5.0019,7.4633,0;1.554,7.3867,0;-.3734,5.6412,0;6.0125,6.3557,0;3.5359,7.1484,0;-.4337,.2487,0;.868,1.0079,0;2.5647,6.2722,0;.6357,4.5253,0;5.5548,4.9224,0;3.0762,5.7158,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;

Duplicates CHEMBL5195409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195409.sdf

Formula	C₂₃H₁₇N₅
MW	363.42
InChIKey	WVDAAARHDKFXFG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.6727
PSA	67.35
MR	109.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.12109
PM7_Total_Energy_ev	-3982.85996
PM7_Electronic_Energy_ev	-33155.06534
PM7_Dipole_Debye	3.14366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	371.36
PM7_COSMO_Volue_cubic_ang	428.35
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.2541790668760635
OPENEYE_Name	3-[(5,6-diphenyl-1,2,4-triazin-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccn4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccn2
InChI	1/C23H17N5/c1-3-8-16(9-4-1)21-22(17-10-5-2-6-11-17)28-27-20(26-21)14-18-15-25-23-19(18)12-7-13-24-23/h1-13,15H,14H2,(H,24,25)/f/h25H
InChI_3D	1S/C23H17N5/c1-3-8-16(9-4-1)21-22(17-10-5-2-6-11-17)28-27-20(26-21)14-18-15-25-23-19(18)12-7-13-24-23/h1-13,15H,14H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,23,14,16,17,18,15,22,19,20,21,24,28,25,27,26/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8;d9s10;d11s12;d14s15;s16;s17d19;d15;;s18s22;d13s21;s19d22;s20;s22d26;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s28;/rC:.4246,6.697,0;4.8495,6.9871,0;1.4015,6.9105,0;.1155,5.7459,0;5.524,6.2489,0;3.8716,6.7778,0;;.868,.5079,0;2.0763,6.1654,0;.7903,5.0008,0;5.2176,5.2915,0;3.5651,5.8204,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;1.7741,5.2068,0;4.2366,5.0724,0;2.6938,.311,0;2.9488,3.9097,0;3.9317,4.12,0;1.736,-1.0071,0;3.3119,2.2131,0;3.0028,1.262,0;.868,-1.5037,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;.0889,7.0676,0;5.0019,7.4633,0;1.554,7.3867,0;-.3734,5.6412,0;6.0125,6.3557,0;3.5359,7.1484,0;-.4337,.2487,0;.868,1.0079,0;2.5647,6.2722,0;.6357,4.5253,0;5.5548,4.9224,0;3.0762,5.7158,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5195409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195409.sdf