CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106675 (7067)

Formula C₂₀H₂₇ClN₄

MW 358.91

InChIKey RYPNODGVDDLVMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

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 5.79

logP 4.8489

PSA 33.95

MR 105.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.02185

PM7_Total_Energy_ev -3830.05867

PM7_Electronic_Energy_ev -33224.03456

PM7_Dipole_Debye 1.6926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 390.61

PM7_COSMO_Volue_cubic_ang 460.55

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 2.446341598915989

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

SMILES c1cc(cc(c1c2nc(nn2C)N(CCC)C(C3CC3)C4CC4)C)Cl

Canonical_SMILES CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1C)Cl)C

InChI 1/C20H27ClN4/c1-4-11-25(18(14-5-6-14)15-7-8-15)20-22-19(24(3)23-20)17-10-9-16(21)12-13(17)2/h9-10,12,14-15,18H,4-8,11H2,1-3H3

InChI_3D 1S/C20H27ClN4/c1-4-11-25(18(14-5-6-14)15-7-8-15)20-22-19(24(3)23-20)17-10-9-16(21)12-13(17)2/h9-10,12,14-15,18H,4-8,11H2,1-3H3

AuxInfo 1/0/N:16,15,17,18,9,10,11,12,2,1,19,3,5,13,14,6,4,20,7,8,25,21,22,23,24/E:(5,6,7,8)(14,15)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;;s9;;s11;s9s10;s11s12;s5;;;s16;s18;s13s14;d7s8;d8;s7s17s22;s8s19s20;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-1.1567,1.2873,0;-2.1128,1.5975,0;-2.6483,-.0528,0;-.9512,.3086,0;-1.6921,-.363,0;-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;-1.4824,-1.3407,0;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;-.7847,1.6215,0;-2.2155,2.0869,0;-3.0187,-.3886,0;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;-1.9713,-1.4456,0;-.9935,-1.2359,0;-1.3775,-1.8296,0;.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 CHEMBL106675

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106675.sdf

Formula	C₂₀H₂₇ClN₄
MW	358.91
InChIKey	RYPNODGVDDLVMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
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	5.79
logP	4.8489
PSA	33.95
MR	105.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.02185
PM7_Total_Energy_ev	-3830.05867
PM7_Electronic_Energy_ev	-33224.03456
PM7_Dipole_Debye	1.6926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	390.61
PM7_COSMO_Volue_cubic_ang	460.55
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	2.446341598915989
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-(dicyclopropylmethyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1c2nc(nn2C)N(CCC)C(C3CC3)C4CC4)C)Cl
Canonical_SMILES	CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1C)Cl)C
InChI	1/C20H27ClN4/c1-4-11-25(18(14-5-6-14)15-7-8-15)20-22-19(24(3)23-20)17-10-9-16(21)12-13(17)2/h9-10,12,14-15,18H,4-8,11H2,1-3H3
InChI_3D	1S/C20H27ClN4/c1-4-11-25(18(14-5-6-14)15-7-8-15)20-22-19(24(3)23-20)17-10-9-16(21)12-13(17)2/h9-10,12,14-15,18H,4-8,11H2,1-3H3
AuxInfo	1/0/N:16,15,17,18,9,10,11,12,2,1,19,3,5,13,14,6,4,20,7,8,25,21,22,23,24/E:(5,6,7,8)(14,15)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;;s9;;s11;s9s10;s11s12;s5;;;s16;s18;s13s14;d7s8;d8;s7s17s22;s8s19s20;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-1.1567,1.2873,0;-2.1128,1.5975,0;-2.6483,-.0528,0;-.9512,.3086,0;-1.6921,-.363,0;-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;-1.4824,-1.3407,0;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;-.7847,1.6215,0;-2.2155,2.0869,0;-3.0187,-.3886,0;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;-1.9713,-1.4456,0;-.9935,-1.2359,0;-1.3775,-1.8296,0;.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	CHEMBL106675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106675.sdf