CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187711 (2529642)

Formula C₂₁H₁₅N₇

MW 365.4

InChIKey AZBNGSNFAIBFBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.4627

PSA 93.13

MR 105.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.01779

PM7_Total_Energy_ev -4081.66272

PM7_Electronic_Energy_ev -33336.4428

PM7_Dipole_Debye 4.13984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 364.53

PM7_COSMO_Volue_cubic_ang 423.89

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.616809575040344

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

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3ccnc4)c5ccnnc5

Canonical_SMILES c1ccc(cc1)c1nc(nnc1c1ccnnc1)Cc1c[nH]c2c1ccnc2

InChI 1/C21H15N7/c1-2-4-14(5-3-1)20-21(15-6-9-24-25-12-15)28-27-19(26-20)10-16-11-23-18-13-22-8-7-17(16)18/h1-9,11-13,23H,10H2

InChI_3D 1S/C21H15N7/c1-2-4-14(5-3-1)20-21(15-6-9-24-25-12-15)28-27-19(26-20)10-16-11-23-18-13-22-8-7-17(16)18/h1-9,11-13,23H,10H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,21,12,10,11,14,15,16,13,17,20,18,19,22,28,23,24,25,27,26/E:(2,3)(4,5)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;;s6;d4s5;s7d10;d12s13;s11d13;s14;s15d18;;s16s20;s8d11;s9;s10d23;s18d20;s19;s20d26;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s28;/rC:.4246,6.697,0;1.4015,6.9105,0;.1155,5.7459,0;2.0763,6.1654,0;.7903,5.0008,0;.868,.5079,0;3.5622,5.8108,0;;3.8686,6.7681,0;5.2144,5.2819,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;1.7741,5.2068,0;4.2366,5.0724,0;2.6938,.311,0;1.736,-1.0071,0;2.9488,3.9097,0;3.9317,4.12,0;3.3119,2.2131,0;3.0028,1.262,0;0,-1.0058,0;4.8494,6.987,0;5.5208,6.2392,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;.0889,7.0676,0;1.554,7.3867,0;-.3734,5.6412,0;2.5647,6.2722,0;.6357,4.5253,0;.868,1.0079,0;3.0737,5.704,0;-.4337,.2487,0;3.5313,7.1372,0;5.55,4.9114,0;.8677,-2.0037,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;

Duplicates CHEMBL5187711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187711.sdf

Formula	C₂₁H₁₅N₇
MW	365.4
InChIKey	AZBNGSNFAIBFBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.4627
PSA	93.13
MR	105.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.01779
PM7_Total_Energy_ev	-4081.66272
PM7_Electronic_Energy_ev	-33336.4428
PM7_Dipole_Debye	4.13984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	364.53
PM7_COSMO_Volue_cubic_ang	423.89
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.616809575040344
OPENEYE_Name	3-[(5-phenyl-6-pyridazin-4-yl-1,2,4-triazin-3-yl)methyl]-1~{H}-pyrrolo[2,3-c]pyridine
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3ccnc4)c5ccnnc5
Canonical_SMILES	c1ccc(cc1)c1nc(nnc1c1ccnnc1)Cc1c[nH]c2c1ccnc2
InChI	1/C21H15N7/c1-2-4-14(5-3-1)20-21(15-6-9-24-25-12-15)28-27-19(26-20)10-16-11-23-18-13-22-8-7-17(16)18/h1-9,11-13,23H,10H2
InChI_3D	1S/C21H15N7/c1-2-4-14(5-3-1)20-21(15-6-9-24-25-12-15)28-27-19(26-20)10-16-11-23-18-13-22-8-7-17(16)18/h1-9,11-13,23H,10H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,21,12,10,11,14,15,16,13,17,20,18,19,22,28,23,24,25,27,26/E:(2,3)(4,5)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;;s6;d4s5;s7d10;d12s13;s11d13;s14;s15d18;;s16s20;s8d11;s9;s10d23;s18d20;s19;s20d26;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s28;/rC:.4246,6.697,0;1.4015,6.9105,0;.1155,5.7459,0;2.0763,6.1654,0;.7903,5.0008,0;.868,.5079,0;3.5622,5.8108,0;;3.8686,6.7681,0;5.2144,5.2819,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;1.7741,5.2068,0;4.2366,5.0724,0;2.6938,.311,0;1.736,-1.0071,0;2.9488,3.9097,0;3.9317,4.12,0;3.3119,2.2131,0;3.0028,1.262,0;0,-1.0058,0;4.8494,6.987,0;5.5208,6.2392,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;.0889,7.0676,0;1.554,7.3867,0;-.3734,5.6412,0;2.5647,6.2722,0;.6357,4.5253,0;.868,1.0079,0;3.0737,5.704,0;-.4337,.2487,0;3.5313,7.1372,0;5.55,4.9114,0;.8677,-2.0037,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5187711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187711.sdf