CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101783 (1917)

Formula C₂₀H₂₁Cl₂N₃

MW 374.31

InChIKey HGYFHYLLIIGZHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.51

logP 6.3639

PSA 30.71

MR 105.816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.03042

PM7_Total_Energy_ev -3831.52639

PM7_Electronic_Energy_ev -29462.40249

PM7_Dipole_Debye 0.63853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 404.87

PM7_COSMO_Volue_cubic_ang 444.43

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -5.2935

PM7_Electronigativity_ev 5.2935

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 3.3886978171483855

OPENEYE_Name 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole

SMILES c1cc(ccc1c2nc(nn2c3ccc(cc3)Cl)CCCCCC)Cl

Canonical_SMILES CCCCCCc1nn(c(n1)c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3

InChI_3D 1S/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3

AuxInfo 1/0/N:15,17,19,20,18,16,1,2,5,6,7,8,3,4,9,11,12,10,14,13,24,25,21,22,23/E:(7,8)(9,10)(11,12)(13,14)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s16;s17;s18s19;d13s14;d14;s10s13s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-2.4055,-.1315,0;-1.8701,1.5188,0;-.0625,2.087,0;1.6725,2.0896,0;-3.3616,.1787,0;-2.8262,1.829,0;-.064,3.0922,0;1.671,3.0948,0;-1.6646,.5401,0;.8058,1.5908,0;-3.5768,1.1606,0;.8027,3.6012,0;;1.308,-.9518,0;4.8289,-5.8102,0;1.8948,-1.7615,0;4.242,-5.0004,0;2.4816,-2.5713,0;3.6552,-4.1907,0;3.0684,-3.381,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.528,1.4692,0;.8012,4.6012,0;-2.3007,-.6204,0;-1.4981,1.853,0;-.4948,1.8357,0;2.1055,1.8397,0;-3.7321,-.1571,0;-2.9289,2.3184,0;-.4982,3.3402,0;2.1043,3.3442,0;4.424,-6.1036,0;5.2337,-5.5167,0;5.1223,-6.215,0;1.4899,-2.0549,0;2.2997,-1.4681,0;4.6469,-4.707,0;3.8372,-5.2938,0;2.0768,-2.8647,0;2.8865,-2.2778,0;4.0601,-3.8973,0;3.2504,-4.4841,0;2.6636,-3.6744,0;3.4733,-3.0876,0;

Duplicates CHEMBL101783

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101783.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101783.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101783.sdf

Formula	C₂₀H₂₁Cl₂N₃
MW	374.31
InChIKey	HGYFHYLLIIGZHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.51
logP	6.3639
PSA	30.71
MR	105.816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.03042
PM7_Total_Energy_ev	-3831.52639
PM7_Electronic_Energy_ev	-29462.40249
PM7_Dipole_Debye	0.63853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	404.87
PM7_COSMO_Volue_cubic_ang	444.43
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-5.2935
PM7_Electronigativity_ev	5.2935
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	3.3886978171483855
OPENEYE_Name	1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole
SMILES	c1cc(ccc1c2nc(nn2c3ccc(cc3)Cl)CCCCCC)Cl
Canonical_SMILES	CCCCCCc1nn(c(n1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3
InChI_3D	1S/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3
AuxInfo	1/0/N:15,17,19,20,18,16,1,2,5,6,7,8,3,4,9,11,12,10,14,13,24,25,21,22,23/E:(7,8)(9,10)(11,12)(13,14)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s16;s17;s18s19;d13s14;d14;s10s13s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-2.4055,-.1315,0;-1.8701,1.5188,0;-.0625,2.087,0;1.6725,2.0896,0;-3.3616,.1787,0;-2.8262,1.829,0;-.064,3.0922,0;1.671,3.0948,0;-1.6646,.5401,0;.8058,1.5908,0;-3.5768,1.1606,0;.8027,3.6012,0;;1.308,-.9518,0;4.8289,-5.8102,0;1.8948,-1.7615,0;4.242,-5.0004,0;2.4816,-2.5713,0;3.6552,-4.1907,0;3.0684,-3.381,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.528,1.4692,0;.8012,4.6012,0;-2.3007,-.6204,0;-1.4981,1.853,0;-.4948,1.8357,0;2.1055,1.8397,0;-3.7321,-.1571,0;-2.9289,2.3184,0;-.4982,3.3402,0;2.1043,3.3442,0;4.424,-6.1036,0;5.2337,-5.5167,0;5.1223,-6.215,0;1.4899,-2.0549,0;2.2997,-1.4681,0;4.6469,-4.707,0;3.8372,-5.2938,0;2.0768,-2.8647,0;2.8865,-2.2778,0;4.0601,-3.8973,0;3.2504,-4.4841,0;2.6636,-3.6744,0;3.4733,-3.0876,0;
Duplicates	CHEMBL101783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101783.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101783.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101783.sdf