CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188549_t1 (2530534)

Formula C₁₃H₉N₅

MW 235.25

InChIKey BMMILKJVKSZFFG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.5012

PSA 70.25

MR 68.9764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.10632

PM7_Total_Energy_ev -2646.80443

PM7_Electronic_Energy_ev -17002.85665

PM7_Dipole_Debye 2.89132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 247.39

PM7_COSMO_Volue_cubic_ang 262.31

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.069671010531929

OPENEYE_Name 1-(2~{H}-triazol-4-yl)-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4cn[nH]n4

Canonical_SMILES n1[nH]nc(c1)c1nccc2c1[nH]c1c2cccc1

InChI 1/C13H9N5/c1-2-4-10-8(3-1)9-5-6-14-13(12(9)16-10)11-7-15-18-17-11/h1-7,16H,(H,15,17,18)/f/h18H

InChI_3D 1S/C13H9N5/c1-2-4-10-8(3-1)9-5-6-14-13(12(9)16-10)11-7-15-18-17-11/h1-7,16H,(H,15,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15,17,18,16/F:m/rA:27nCCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5s8;d4s8;d9;s11;s7s12;s6d12;d7;s15;s10s11;d13s16;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;5.2088,2.9625,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;5.2085,3.964,0;4.2566,4.2756,0;2.1552,2.0893,0;3.666,3.4629,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.613,2.6682,0;4.1027,4.7513,0;2.1548,2.5893,0;

Duplicates CHEMBL5188549_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188549_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188549_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188549_t1.sdf

Formula	C₁₃H₉N₅
MW	235.25
InChIKey	BMMILKJVKSZFFG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.5012
PSA	70.25
MR	68.9764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.10632
PM7_Total_Energy_ev	-2646.80443
PM7_Electronic_Energy_ev	-17002.85665
PM7_Dipole_Debye	2.89132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	247.39
PM7_COSMO_Volue_cubic_ang	262.31
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.069671010531929
OPENEYE_Name	1-(2~{H}-triazol-4-yl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4cn[nH]n4
Canonical_SMILES	n1[nH]nc(c1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C13H9N5/c1-2-4-10-8(3-1)9-5-6-14-13(12(9)16-10)11-7-15-18-17-11/h1-7,16H,(H,15,17,18)/f/h18H
InChI_3D	1S/C13H9N5/c1-2-4-10-8(3-1)9-5-6-14-13(12(9)16-10)11-7-15-18-17-11/h1-7,16H,(H,15,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15,17,18,16/F:m/rA:27nCCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5s8;d4s8;d9;s11;s7s12;s6d12;d7;s15;s10s11;d13s16;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;5.2088,2.9625,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;5.2085,3.964,0;4.2566,4.2756,0;2.1552,2.0893,0;3.666,3.4629,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.613,2.6682,0;4.1027,4.7513,0;2.1548,2.5893,0;
Duplicates	CHEMBL5188549_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188549_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188549_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188549_t1.sdf