CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193872 (2536429)

Formula C₁₈H₁₄N₄

MW 286.34

InChIKey VLJYSDGHIMMOPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.6107

PSA 54.46

MR 86.5727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.27687

PM7_Total_Energy_ev -3142.57731

PM7_Electronic_Energy_ev -23002.29326

PM7_Dipole_Debye 2.53745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 306.28

PM7_COSMO_Volue_cubic_ang 344.67

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 3.2311172413793106

OPENEYE_Name 3-[(5-phenyl-1,2,4-triazin-3-yl)methyl]-1~{H}-indole

SMILES c1ccc(cc1)c2cnnc(n2)Cc3c[nH]c4c3cccc4

Canonical_SMILES c1ccc(cc1)c1cnnc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C18H14N4/c1-2-6-13(7-3-1)17-12-20-22-18(21-17)10-14-11-19-16-9-5-4-8-15(14)16/h1-9,11-12,19H,10H2

InChI_3D 1S/C18H14N4/c1-2-6-13(7-3-1)17-12-20-22-18(21-17)10-14-11-19-16-9-5-4-8-15(14)16/h1-9,11-12,19H,10H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,18,11,10,13,14,12,15,16,17,22,19,20,21/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d7s8;d11s12;d9s12;d10s13;;s14s17;s10;s16d17;s17d19;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s22;/rC:7.5491,-3.9913,0;;6.8842,-4.7383,0;7.2401,-3.0402,0;0,1.0058,0;.868,-.4978,0;5.9004,-4.5321,0;6.2563,-2.834,0;.868,1.5138,0;3.9312,-4.1217,0;3.2858,.5023,0;1.736,-.0012,0;5.5815,-3.5789,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.9465,-3.9199,0;4.2896,-2.424,0;2.6402,-2.9626,0;2.6938,1.3169,0;8.0385,-4.0938,0;-.4327,-.2506,0;7.0408,-5.2131,0;7.5742,-2.6681,0;-.4337,1.2545,0;.8677,-.9978,0;5.568,-4.9056,0;6.1018,-2.3584,0;.868,2.0138,0;4.0877,-4.5966,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5193872

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193872.sdf

Formula	C₁₈H₁₄N₄
MW	286.34
InChIKey	VLJYSDGHIMMOPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.6107
PSA	54.46
MR	86.5727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.27687
PM7_Total_Energy_ev	-3142.57731
PM7_Electronic_Energy_ev	-23002.29326
PM7_Dipole_Debye	2.53745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	306.28
PM7_COSMO_Volue_cubic_ang	344.67
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	3.2311172413793106
OPENEYE_Name	3-[(5-phenyl-1,2,4-triazin-3-yl)methyl]-1~{H}-indole
SMILES	c1ccc(cc1)c2cnnc(n2)Cc3c[nH]c4c3cccc4
Canonical_SMILES	c1ccc(cc1)c1cnnc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C18H14N4/c1-2-6-13(7-3-1)17-12-20-22-18(21-17)10-14-11-19-16-9-5-4-8-15(14)16/h1-9,11-12,19H,10H2
InChI_3D	1S/C18H14N4/c1-2-6-13(7-3-1)17-12-20-22-18(21-17)10-14-11-19-16-9-5-4-8-15(14)16/h1-9,11-12,19H,10H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,18,11,10,13,14,12,15,16,17,22,19,20,21/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d7s8;d11s12;d9s12;d10s13;;s14s17;s10;s16d17;s17d19;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s22;/rC:7.5491,-3.9913,0;;6.8842,-4.7383,0;7.2401,-3.0402,0;0,1.0058,0;.868,-.4978,0;5.9004,-4.5321,0;6.2563,-2.834,0;.868,1.5138,0;3.9312,-4.1217,0;3.2858,.5023,0;1.736,-.0012,0;5.5815,-3.5789,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.9465,-3.9199,0;4.2896,-2.424,0;2.6402,-2.9626,0;2.6938,1.3169,0;8.0385,-4.0938,0;-.4327,-.2506,0;7.0408,-5.2131,0;7.5742,-2.6681,0;-.4337,1.2545,0;.8677,-.9978,0;5.568,-4.9056,0;6.1018,-2.3584,0;.868,2.0138,0;4.0877,-4.5966,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5193872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193872.sdf