CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198159_t1 (2541068)

Formula C₁₈H₁₃N₅

MW 299.33

InChIKey RIKCFHKBOGTVGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 1.9095

PSA 55.96

MR 91.371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.47803

PM7_Total_Energy_ev -3313.37148

PM7_Electronic_Energy_ev -25521.3953

PM7_Dipole_Debye 5.75451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 307

PM7_COSMO_Volue_cubic_ang 355.6

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 3.2797954599266013

OPENEYE_Name (6~{R})-8-ethynyl-1-methyl-6-(2-pyridyl)-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES C#Cc1ccc-2c(c1)C(N=Cc3n2c(nn3)C)c4ccccn4

Canonical_SMILES C#Cc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccn1

InChI 1/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-11,18H,2H3

InChI_3D 1S/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-11,18H,2H3/t18-/m1/s1

AuxInfo 1/0/N:1,18,2,3,4,7,5,6,9,8,17,15,10,11,13,12,14,16,19,22,21,20,23/rA:36cCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;;s4;s2s5d8;s8;s6d11;d7;;;s11s13;s14;s15;d9s13;d14;d15s20;s16d17;s12s14s15;s1;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;/rC:-1.466,-1.3604,0;-.733,-.6802,0;4.8527,-1.4467,0;4.4959,-2.381,0;-.2249,.9801,0;.513,1.6623,0;4.2265,-.667,0;.9625,-.298,0;3.5029,-2.537,0;;1.6936,.3883,0;1.4689,1.3684,0;3.2335,-.823,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;2.8666,-1.7589,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-1.8325,-1.7005,0;5.3466,-1.3691,0;4.8106,-2.7694,0;-.7026,1.1276,0;.402,2.1498,0;4.4069,-.2007,0;1.0749,-.7852,0;3.3245,-3.0041,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates CHEMBL5198159_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198159_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198159_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198159_t1.sdf

Formula	C₁₈H₁₃N₅
MW	299.33
InChIKey	RIKCFHKBOGTVGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	1.9095
PSA	55.96
MR	91.371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.47803
PM7_Total_Energy_ev	-3313.37148
PM7_Electronic_Energy_ev	-25521.3953
PM7_Dipole_Debye	5.75451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	307
PM7_COSMO_Volue_cubic_ang	355.6
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	3.2797954599266013
OPENEYE_Name	(6~{R})-8-ethynyl-1-methyl-6-(2-pyridyl)-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	C#Cc1ccc-2c(c1)C(N=Cc3n2c(nn3)C)c4ccccn4
Canonical_SMILES	C#Cc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccn1
InChI	1/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-11,18H,2H3
InChI_3D	1S/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-11,18H,2H3/t18-/m1/s1
AuxInfo	1/0/N:1,18,2,3,4,7,5,6,9,8,17,15,10,11,13,12,14,16,19,22,21,20,23/rA:36cCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;;s4;s2s5d8;s8;s6d11;d7;;;s11s13;s14;s15;d9s13;d14;d15s20;s16d17;s12s14s15;s1;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;/rC:-1.466,-1.3604,0;-.733,-.6802,0;4.8527,-1.4467,0;4.4959,-2.381,0;-.2249,.9801,0;.513,1.6623,0;4.2265,-.667,0;.9625,-.298,0;3.5029,-2.537,0;;1.6936,.3883,0;1.4689,1.3684,0;3.2335,-.823,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;2.8666,-1.7589,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-1.8325,-1.7005,0;5.3466,-1.3691,0;4.8106,-2.7694,0;-.7026,1.1276,0;.402,2.1498,0;4.4069,-.2007,0;1.0749,-.7852,0;3.3245,-3.0041,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	CHEMBL5198159_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198159_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198159_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198159_t1.sdf