CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106093 (6392)

Formula C₂₃H₃₁F₃N₄

MW 420.52

InChIKey ZKUIDNJCUNPWMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

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 6.5

logP 5.8376

PSA 33.95

MR 115.051

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.53715

PM7_Total_Energy_ev -5383.6606

PM7_Electronic_Energy_ev -47865.42307

PM7_Dipole_Debye 2.32546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 430.87

PM7_COSMO_Volue_cubic_ang 528.65

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.0665

PM7_Electronigativity_ev 4.0665

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.0824105591235362

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

SMILES c1c(cc(c(c1C)c2nc(nn2CC(F)(F)F)N(CCC)C(C3CC3)C4CC4)C)C

Canonical_SMILES CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1c(C)cc(cc1C)C)CC(F)(F)F

InChI 1/C23H31F3N4/c1-5-10-29(20(17-6-7-17)18-8-9-18)22-27-21(30(28-22)13-23(24,25)26)19-15(3)11-14(2)12-16(19)4/h11-12,17-18,20H,5-10,13H2,1-4H3

InChI_3D 1S/C23H31F3N4/c1-5-10-29(20(17-6-7-17)18-8-9-18)22-27-21(30(28-22)13-23(24,25)26)19-15(3)11-14(2)12-16(19)4/h11-12,17-18,20H,5-10,13H2,1-4H3

AuxInfo 1/0/N:18,15,16,17,19,9,10,11,12,21,1,2,20,4,5,6,13,14,3,22,7,8,23,28,29,30,24,25,27,26/E:(3,4)(6,7,8,9)(11,12)(15,16)(17,18)(24,25,26)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s9;;s11;s9s10;s11s12;s4;s5;s6;;s18;;s19;s13s14;s20;d7s8;d8;s7s20s25;s8s21s22;s23;s23;s23;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;s21;s22;/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;.8046,2.3408,0;1.9271,-3.2819,0;3.3296,-2.2655,0;1.8046,2.3423,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;1.8031,3.3423,0;1.8062,1.3423,0;2.8046,2.3439,0;-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;.3046,2.34,0;.8039,2.8408,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;

Duplicates CHEMBL106093

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106093.sdf

Formula	C₂₃H₃₁F₃N₄
MW	420.52
InChIKey	ZKUIDNJCUNPWMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
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	6.5
logP	5.8376
PSA	33.95
MR	115.051
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.53715
PM7_Total_Energy_ev	-5383.6606
PM7_Electronic_Energy_ev	-47865.42307
PM7_Dipole_Debye	2.32546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	430.87
PM7_COSMO_Volue_cubic_ang	528.65
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.0665
PM7_Electronigativity_ev	4.0665
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.0824105591235362
OPENEYE_Name	~{N}-(dicyclopropylmethyl)-~{N}-propyl-1-(2,2,2-trifluoroethyl)-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-amine
SMILES	c1c(cc(c(c1C)c2nc(nn2CC(F)(F)F)N(CCC)C(C3CC3)C4CC4)C)C
Canonical_SMILES	CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1c(C)cc(cc1C)C)CC(F)(F)F
InChI	1/C23H31F3N4/c1-5-10-29(20(17-6-7-17)18-8-9-18)22-27-21(30(28-22)13-23(24,25)26)19-15(3)11-14(2)12-16(19)4/h11-12,17-18,20H,5-10,13H2,1-4H3
InChI_3D	1S/C23H31F3N4/c1-5-10-29(20(17-6-7-17)18-8-9-18)22-27-21(30(28-22)13-23(24,25)26)19-15(3)11-14(2)12-16(19)4/h11-12,17-18,20H,5-10,13H2,1-4H3
AuxInfo	1/0/N:18,15,16,17,19,9,10,11,12,21,1,2,20,4,5,6,13,14,3,22,7,8,23,28,29,30,24,25,27,26/E:(3,4)(6,7,8,9)(11,12)(15,16)(17,18)(24,25,26)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s9;;s11;s9s10;s11s12;s4;s5;s6;;s18;;s19;s13s14;s20;d7s8;d8;s7s20s25;s8s21s22;s23;s23;s23;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;s21;s22;/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;.8046,2.3408,0;1.9271,-3.2819,0;3.3296,-2.2655,0;1.8046,2.3423,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;1.8031,3.3423,0;1.8062,1.3423,0;2.8046,2.3439,0;-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;.3046,2.34,0;.8039,2.8408,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;
Duplicates	CHEMBL106093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106093.sdf