CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106972 (7408)

Formula C₂₀H₂₆Cl₂N₄

MW 393.36

InChIKey IEZMGDHWPPAZMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.51

logP 5.6768

PSA 33.95

MR 109.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.84259

PM7_Total_Energy_ev -4083.4554

PM7_Electronic_Energy_ev -35579.41311

PM7_Dipole_Debye 2.16489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.95

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 412.41

PM7_COSMO_Volue_cubic_ang 484.63

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 7.95

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 2.785578102811701

OPENEYE_Name 5-(2,4-dichlorophenyl)-~{N}-(dicyclopropylmethyl)-1-ethyl-~{N}-propyl-1,2,4-triazol-3-amine

SMILES c1cc(cc(c1c2nc(nn2CC)N(CCC)C(C3CC3)C4CC4)Cl)Cl

Canonical_SMILES CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1Cl)Cl)CC

InChI 1/C20H26Cl2N4/c1-3-11-25(18(13-5-6-13)14-7-8-14)20-23-19(26(4-2)24-20)16-10-9-15(21)12-17(16)22/h9-10,12-14,18H,3-8,11H2,1-2H3

InChI_3D 1S/C20H26Cl2N4/c1-3-11-25(18(13-5-6-13)14-7-8-14)20-23-19(26(4-2)24-20)16-10-9-15(21)12-17(16)22/h9-10,12-14,18H,3-8,11H2,1-2H3

AuxInfo 1/0/N:15,16,17,18,9,10,11,12,2,1,19,3,13,14,5,4,6,20,7,8,25,26,21,22,24,23/E:(5,6,7,8)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s9;;s11;s9s10;s11s12;;;s15;s16;s17;s13s14;d7s8;d8;s7s18s22;s8s19s20;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-1.1577,1.2924,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;4.1119,-.2492,0;3.3937,.4466,0;4.5097,-4.0779,0;3.9498,-4.9065,0;3.1487,-.5249,0;3.5104,-4.0061,0;1.1114,-5.108,0;.8042,2.5908,0;1.5192,-4.1949,0;.8058,1.5908,0;1.9271,-3.2819,0;3.3296,-2.2655,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;4.5168,.0442,0;4.3307,-.6987,0;2.9374,.651,0;3.6741,.8606,0;4.9662,-4.2819,0;4.6314,-3.593,0;3.5453,-5.2003,0;4.3093,-5.254,0;2.65,-.489,0;3.0297,-4.1437,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;.3042,2.59,0;1.3042,2.5916,0;.8035,3.0908,0;1.9758,-4.3988,0;1.0627,-3.991,0;1.3058,1.5916,0;.3058,1.59,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;

Duplicates CHEMBL106972

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106972.sdf

Formula	C₂₀H₂₆Cl₂N₄
MW	393.36
InChIKey	IEZMGDHWPPAZMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.51
logP	5.6768
PSA	33.95
MR	109.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.84259
PM7_Total_Energy_ev	-4083.4554
PM7_Electronic_Energy_ev	-35579.41311
PM7_Dipole_Debye	2.16489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.95
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	412.41
PM7_COSMO_Volue_cubic_ang	484.63
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	7.95
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	2.785578102811701
OPENEYE_Name	5-(2,4-dichlorophenyl)-~{N}-(dicyclopropylmethyl)-1-ethyl-~{N}-propyl-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1c2nc(nn2CC)N(CCC)C(C3CC3)C4CC4)Cl)Cl
Canonical_SMILES	CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1Cl)Cl)CC
InChI	1/C20H26Cl2N4/c1-3-11-25(18(13-5-6-13)14-7-8-14)20-23-19(26(4-2)24-20)16-10-9-15(21)12-17(16)22/h9-10,12-14,18H,3-8,11H2,1-2H3
InChI_3D	1S/C20H26Cl2N4/c1-3-11-25(18(13-5-6-13)14-7-8-14)20-23-19(26(4-2)24-20)16-10-9-15(21)12-17(16)22/h9-10,12-14,18H,3-8,11H2,1-2H3
AuxInfo	1/0/N:15,16,17,18,9,10,11,12,2,1,19,3,13,14,5,4,6,20,7,8,25,26,21,22,24,23/E:(5,6,7,8)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s9;;s11;s9s10;s11s12;;;s15;s16;s17;s13s14;d7s8;d8;s7s18s22;s8s19s20;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-1.1577,1.2924,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;4.1119,-.2492,0;3.3937,.4466,0;4.5097,-4.0779,0;3.9498,-4.9065,0;3.1487,-.5249,0;3.5104,-4.0061,0;1.1114,-5.108,0;.8042,2.5908,0;1.5192,-4.1949,0;.8058,1.5908,0;1.9271,-3.2819,0;3.3296,-2.2655,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;4.5168,.0442,0;4.3307,-.6987,0;2.9374,.651,0;3.6741,.8606,0;4.9662,-4.2819,0;4.6314,-3.593,0;3.5453,-5.2003,0;4.3093,-5.254,0;2.65,-.489,0;3.0297,-4.1437,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;.3042,2.59,0;1.3042,2.5916,0;.8035,3.0908,0;1.9758,-4.3988,0;1.0627,-3.991,0;1.3058,1.5916,0;.3058,1.59,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;
Duplicates	CHEMBL106972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106972.sdf