CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106728 (7131)

Formula C₁₉H₂₅ClN₄

MW 344.89

InChIKey ZPYKDGYZTASKLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

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 5.5

logP 4.5405

PSA 33.95

MR 100.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.24518

PM7_Total_Energy_ev -3679.92439

PM7_Electronic_Energy_ev -30664.9703

PM7_Dipole_Debye 1.65034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 379.97

PM7_COSMO_Volue_cubic_ang 436.75

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 2.557193751712798

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

SMILES c1cc(ccc1c2nc(nn2C)N(CCC)C(C3CC3)C4CC4)Cl

Canonical_SMILES CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1)Cl)C

InChI 1/C19H25ClN4/c1-3-12-24(17(13-4-5-13)14-6-7-14)19-21-18(23(2)22-19)15-8-10-16(20)11-9-15/h8-11,13-14,17H,3-7,12H2,1-2H3

InChI_3D 1S/C19H25ClN4/c1-3-12-24(17(13-4-5-13)14-6-7-14)19-21-18(23(2)22-19)15-8-10-16(20)11-9-15/h8-11,13-14,17H,3-7,12H2,1-2H3

AuxInfo 1/0/N:15,16,17,9,10,11,12,1,2,3,4,18,13,14,5,6,19,7,8,24,20,21,22,23/E:(4,5,6,7)(8,9)(10,11)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;s9s10;s11s12;;;s15;s17;s13s14;d7s8;d8;s7s16s21;s8s18s19;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-.9512,.3086,0;-2.8634,.9291,0;;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;.8058,1.5908,0;1.5192,-4.1949,0;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;-3.8146,1.2377,0;-1.5873,-.8519,0;-.7847,1.6215,0;-3.0187,-.3886,0;-2.2155,2.0869,0;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;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;1.9758,-4.3988,0;1.0627,-3.991,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;

Duplicates CHEMBL106728

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106728.sdf

Formula	C₁₉H₂₅ClN₄
MW	344.89
InChIKey	ZPYKDGYZTASKLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
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	5.5
logP	4.5405
PSA	33.95
MR	100.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.24518
PM7_Total_Energy_ev	-3679.92439
PM7_Electronic_Energy_ev	-30664.9703
PM7_Dipole_Debye	1.65034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	379.97
PM7_COSMO_Volue_cubic_ang	436.75
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	2.557193751712798
OPENEYE_Name	5-(4-chlorophenyl)-~{N}-(dicyclopropylmethyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine
SMILES	c1cc(ccc1c2nc(nn2C)N(CCC)C(C3CC3)C4CC4)Cl
Canonical_SMILES	CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1)Cl)C
InChI	1/C19H25ClN4/c1-3-12-24(17(13-4-5-13)14-6-7-14)19-21-18(23(2)22-19)15-8-10-16(20)11-9-15/h8-11,13-14,17H,3-7,12H2,1-2H3
InChI_3D	1S/C19H25ClN4/c1-3-12-24(17(13-4-5-13)14-6-7-14)19-21-18(23(2)22-19)15-8-10-16(20)11-9-15/h8-11,13-14,17H,3-7,12H2,1-2H3
AuxInfo	1/0/N:15,16,17,9,10,11,12,1,2,3,4,18,13,14,5,6,19,7,8,24,20,21,22,23/E:(4,5,6,7)(8,9)(10,11)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;s9s10;s11s12;;;s15;s17;s13s14;d7s8;d8;s7s16s21;s8s18s19;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-.9512,.3086,0;-2.8634,.9291,0;;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;.8058,1.5908,0;1.5192,-4.1949,0;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;-3.8146,1.2377,0;-1.5873,-.8519,0;-.7847,1.6215,0;-3.0187,-.3886,0;-2.2155,2.0869,0;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;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;1.9758,-4.3988,0;1.0627,-3.991,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;
Duplicates	CHEMBL106728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106728.sdf