CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108784 (9411)

Formula C₂₁H₃₀N₄

MW 338.49

InChIKey DHXCXIOORFAFJF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.8019

PSA 44.81

MR 105.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.32496

PM7_Total_Energy_ev -3727.07264

PM7_Electronic_Energy_ev -33169.83276

PM7_Dipole_Debye 1.72111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.908

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 388.04

PM7_COSMO_Volue_cubic_ang 456.36

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 7.908

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -3.9775

PM7_Electronigativity_ev 3.9775

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 2.0125310075054066

OPENEYE_Name ~{N}-(dicyclopropylmethyl)-~{N}-propyl-5-(2,4,6-trimethylphenyl)-1~{H}-1,2,4-triazol-3-amine

SMILES c1c(cc(c(c1C)c2nc(n[nH]2)N(CCC)C(C3CC3)C4CC4)C)C

Canonical_SMILES CCCN(C(C1CC1)C1CC1)c1n[nH]c(n1)c1c(C)cc(cc1C)C

InChI 1/C21H30N4/c1-5-10-25(19(16-6-7-16)17-8-9-17)21-22-20(23-24-21)18-14(3)11-13(2)12-15(18)4/h11-12,16-17,19H,5-10H2,1-4H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C21H30N4/c1-5-10-25(19(16-6-7-16)17-8-9-17)21-22-20(23-24-21)18-14(3)11-13(2)12-15(18)4/h11-12,16-17,19H,5-10H2,1-4H3,(H,22,23,24)

AuxInfo 1/1/N:18,15,16,17,19,9,10,11,12,20,1,2,4,5,6,13,14,3,21,7,8,22,24,23,25/E:(3,4)(6,7,8,9)(11,12)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s9;;s11;s9s10;s11s12;s4;s5;s6;;s18;s19;s13s14;d7s8;d8;s7s23;s8s20s21;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.1577,1.2924,0;-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;-3.8055,1.2488,0;-.4138,1.9607,0;-1.4905,-1.3451,0;1.1114,-5.108,0;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;-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;-3.6491,1.7237,0;-3.9619,.7739,0;-4.2804,1.4052,0;-.0796,1.5888,0;-.748,2.3326,0;-.0419,2.2949,0;-1.0011,-1.2424,0;-1.9798,-1.4478,0;-1.3877,-1.8345,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;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;.8065,1.0908,0;

Duplicates CHEMBL108784

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108784.sdf

Formula	C₂₁H₃₀N₄
MW	338.49
InChIKey	DHXCXIOORFAFJF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.8019
PSA	44.81
MR	105.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.32496
PM7_Total_Energy_ev	-3727.07264
PM7_Electronic_Energy_ev	-33169.83276
PM7_Dipole_Debye	1.72111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.908
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	388.04
PM7_COSMO_Volue_cubic_ang	456.36
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	7.908
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-3.9775
PM7_Electronigativity_ev	3.9775
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	2.0125310075054066
OPENEYE_Name	~{N}-(dicyclopropylmethyl)-~{N}-propyl-5-(2,4,6-trimethylphenyl)-1~{H}-1,2,4-triazol-3-amine
SMILES	c1c(cc(c(c1C)c2nc(n[nH]2)N(CCC)C(C3CC3)C4CC4)C)C
Canonical_SMILES	CCCN(C(C1CC1)C1CC1)c1n[nH]c(n1)c1c(C)cc(cc1C)C
InChI	1/C21H30N4/c1-5-10-25(19(16-6-7-16)17-8-9-17)21-22-20(23-24-21)18-14(3)11-13(2)12-15(18)4/h11-12,16-17,19H,5-10H2,1-4H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C21H30N4/c1-5-10-25(19(16-6-7-16)17-8-9-17)21-22-20(23-24-21)18-14(3)11-13(2)12-15(18)4/h11-12,16-17,19H,5-10H2,1-4H3,(H,22,23,24)
AuxInfo	1/1/N:18,15,16,17,19,9,10,11,12,20,1,2,4,5,6,13,14,3,21,7,8,22,24,23,25/E:(3,4)(6,7,8,9)(11,12)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s9;;s11;s9s10;s11s12;s4;s5;s6;;s18;s19;s13s14;d7s8;d8;s7s23;s8s20s21;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.1577,1.2924,0;-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;-3.8055,1.2488,0;-.4138,1.9607,0;-1.4905,-1.3451,0;1.1114,-5.108,0;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;-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;-3.6491,1.7237,0;-3.9619,.7739,0;-4.2804,1.4052,0;-.0796,1.5888,0;-.748,2.3326,0;-.0419,2.2949,0;-1.0011,-1.2424,0;-1.9798,-1.4478,0;-1.3877,-1.8345,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;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;.8065,1.0908,0;
Duplicates	CHEMBL108784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108784.sdf