CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191278 (2533578)

Formula C₂₄H₁₆Cl₂N₄

MW 431.32

InChIKey GHAMXUPBCOJLJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 6.77

logP 6.5845

PSA 54.46

MR 122.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.22914

PM7_Total_Energy_ev -4440.35337

PM7_Electronic_Energy_ev -38424.82704

PM7_Dipole_Debye 2.53759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 389.37

PM7_COSMO_Volue_cubic_ang 485.61

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.0631996976360636

OPENEYE_Name 3-[[5,6-bis(2-chlorophenyl)-1,2,4-triazin-3-yl]methyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(c(nn3)c4ccccc4Cl)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1c1nc(nnc1c1ccccc1Cl)Cc1c[nH]c2c1cccc2

InChI 1/C24H16Cl2N4/c25-19-10-4-1-8-17(19)23-24(18-9-2-5-11-20(18)26)30-29-22(28-23)13-15-14-27-21-12-6-3-7-16(15)21/h1-12,14,27H,13H2

InChI_3D 1S/C24H16Cl2N4/c25-19-10-4-1-8-17(19)23-24(18-9-2-5-11-20(18)26)30-29-22(28-23)13-15-14-27-21-12-6-3-7-16(15)21/h1-12,14,27H,13H2

AuxInfo 1/0/N:2,3,1,5,6,4,7,8,9,11,12,10,24,13,17,14,15,16,19,20,18,23,21,22,29,30,28,25,27,26/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;d7;d8;d9;d13s14;d10s14;d11s15;d12s16;s15;s16d21;;s17s23;s21d23;s22;s23d26;s13s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s28;/rC:;7.9626,-3.1869,0;3.8859,-6.7691,0;0,1.0058,0;8.2798,-4.1353,0;4.8637,-6.9785,0;.868,-.4978,0;6.9838,-2.9818,0;3.5728,-5.8194,0;.868,1.5138,0;7.6116,-4.8862,0;5.5353,-6.2306,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;2.6938,-.3125,0;1.736,1.0058,0;6.626,-4.6887,0;5.229,-5.2732,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;5.9612,-5.4357,0;5.8971,-4.5291,0;-.4327,-.2506,0;8.295,-2.8134,0;3.5518,-7.1412,0;-.4337,1.2545,0;8.7697,-4.2357,0;5.0182,-7.4541,0;.8677,-.9978,0;6.8272,-2.507,0;3.0834,-5.7168,0;.868,2.0138,0;7.7702,-5.3603,0;6.0242,-6.3353,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5191278

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191278.sdf

Formula	C₂₄H₁₆Cl₂N₄
MW	431.32
InChIKey	GHAMXUPBCOJLJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	6.77
logP	6.5845
PSA	54.46
MR	122.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.22914
PM7_Total_Energy_ev	-4440.35337
PM7_Electronic_Energy_ev	-38424.82704
PM7_Dipole_Debye	2.53759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	389.37
PM7_COSMO_Volue_cubic_ang	485.61
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.0631996976360636
OPENEYE_Name	3-[[5,6-bis(2-chlorophenyl)-1,2,4-triazin-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(c(nn3)c4ccccc4Cl)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1c1nc(nnc1c1ccccc1Cl)Cc1c[nH]c2c1cccc2
InChI	1/C24H16Cl2N4/c25-19-10-4-1-8-17(19)23-24(18-9-2-5-11-20(18)26)30-29-22(28-23)13-15-14-27-21-12-6-3-7-16(15)21/h1-12,14,27H,13H2
InChI_3D	1S/C24H16Cl2N4/c25-19-10-4-1-8-17(19)23-24(18-9-2-5-11-20(18)26)30-29-22(28-23)13-15-14-27-21-12-6-3-7-16(15)21/h1-12,14,27H,13H2
AuxInfo	1/0/N:2,3,1,5,6,4,7,8,9,11,12,10,24,13,17,14,15,16,19,20,18,23,21,22,29,30,28,25,27,26/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;d7;d8;d9;d13s14;d10s14;d11s15;d12s16;s15;s16d21;;s17s23;s21d23;s22;s23d26;s13s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s28;/rC:;7.9626,-3.1869,0;3.8859,-6.7691,0;0,1.0058,0;8.2798,-4.1353,0;4.8637,-6.9785,0;.868,-.4978,0;6.9838,-2.9818,0;3.5728,-5.8194,0;.868,1.5138,0;7.6116,-4.8862,0;5.5353,-6.2306,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;2.6938,-.3125,0;1.736,1.0058,0;6.626,-4.6887,0;5.229,-5.2732,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;5.9612,-5.4357,0;5.8971,-4.5291,0;-.4327,-.2506,0;8.295,-2.8134,0;3.5518,-7.1412,0;-.4337,1.2545,0;8.7697,-4.2357,0;5.0182,-7.4541,0;.8677,-.9978,0;6.8272,-2.507,0;3.0834,-5.7168,0;.868,2.0138,0;7.7702,-5.3603,0;6.0242,-6.3353,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5191278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191278.sdf