CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189080 (2531113)

Formula C₂₀H₁₆N₄

MW 312.37

InChIKey ZYQKNGNVEVNORP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 2.9046

PSA 43.07

MR 98.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.70126

PM7_Total_Energy_ev -3413.94737

PM7_Electronic_Energy_ev -27259.33631

PM7_Dipole_Debye 7.99841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 328.4

PM7_COSMO_Volue_cubic_ang 380.51

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 3.4715977103301383

OPENEYE_Name (4~{S})-8-ethynyl-1,4-dimethyl-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES C#Cc1ccc-2c(c1)C(=NC(c3n2c(nn3)C)C)c4ccccc4

Canonical_SMILES C#Cc1ccc2c(c1)C(=N[C@H](c1n2c(C)nn1)C)c1ccccc1

InChI 1/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3

InChI_3D 1S/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3/t13-/m0/s1

AuxInfo 1/0/N:1,20,19,2,3,4,5,7,8,6,9,10,18,16,11,12,13,14,17,15,23,22,21,24/E:(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s2s6d10;d7s8;s10;s9d13;;;s12s13;s15;s16;s18;d15;d16s21;d17s18;s14s15s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s19;s19;s20;s20;s20;/rC:-1.466,-1.3604,0;-.733,-.6802,0;2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;-.2249,.9801,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;.9625,-.298,0;;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;5.313,.6315,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-1.8325,-1.7005,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;-.7026,1.1276,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;1.0749,-.7852,0;4.0403,1.7722,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;5.5267,1.0835,0;5.0993,.1795,0;5.765,.4178,0;

Duplicates CHEMBL5189080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189080.sdf

Formula	C₂₀H₁₆N₄
MW	312.37
InChIKey	ZYQKNGNVEVNORP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	2.9046
PSA	43.07
MR	98.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.70126
PM7_Total_Energy_ev	-3413.94737
PM7_Electronic_Energy_ev	-27259.33631
PM7_Dipole_Debye	7.99841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	328.4
PM7_COSMO_Volue_cubic_ang	380.51
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	3.4715977103301383
OPENEYE_Name	(4~{S})-8-ethynyl-1,4-dimethyl-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	C#Cc1ccc-2c(c1)C(=NC(c3n2c(nn3)C)C)c4ccccc4
Canonical_SMILES	C#Cc1ccc2c(c1)C(=N[C@H](c1n2c(C)nn1)C)c1ccccc1
InChI	1/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3
InChI_3D	1S/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3/t13-/m0/s1
AuxInfo	1/0/N:1,20,19,2,3,4,5,7,8,6,9,10,18,16,11,12,13,14,17,15,23,22,21,24/E:(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s2s6d10;d7s8;s10;s9d13;;;s12s13;s15;s16;s18;d15;d16s21;d17s18;s14s15s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s19;s19;s20;s20;s20;/rC:-1.466,-1.3604,0;-.733,-.6802,0;2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;-.2249,.9801,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;.9625,-.298,0;;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;5.313,.6315,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-1.8325,-1.7005,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;-.7026,1.1276,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;1.0749,-.7852,0;4.0403,1.7722,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;5.5267,1.0835,0;5.0993,.1795,0;5.765,.4178,0;
Duplicates	CHEMBL5189080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189080.sdf