CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189432_p0 (2531501)

Formula C₂₃H₃₁F₃N₆O₂

MW 480.54

InChIKey YGTDTVKAZAIEIJ-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.1428

PSA 107.61

MR 130.803

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.82148

PM7_Total_Energy_ev -6348.72223

PM7_Electronic_Energy_ev -53082.13179

PM7_Dipole_Debye 6.73325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 485.17

PM7_COSMO_Volue_cubic_ang 564.52

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 3.5399879082265397

OPENEYE_Name 3-amino-6-[4-[(4-isopropylpiperazin-1-yl)methyl]phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN3CCN(CC3)C(C)C

Canonical_SMILES CC(N1CCN(CC1)Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC[C@](C(F)(F)F)(O)C)N)C

InChI 1/C23H31F3N6O2/c1-15(2)32-10-8-31(9-11-32)13-16-4-6-17(7-5-16)18-12-28-20(27)19(30-18)21(33)29-14-22(3,34)23(24,25)26/h4-7,12,15,34H,8-11,13-14H2,1-3H3,(H2,27,28)(H,29,33)/f/h29H,27H2

InChI_3D 1S/C23H31F3N6O2/c1-15(2)32-10-8-31(9-11-32)13-16-4-6-17(7-5-16)18-12-28-20(27)19(30-18)21(33)29-14-22(3,34)23(24,25)26/h4-7,12,15,34H,8-11,13-14H2,1-3H3,(H2,27,28)(H,29,33)/t22-/m1/s1

AuxInfo 1/1/N:16,17,18,3,4,1,2,12,13,14,15,5,19,20,21,7,6,8,9,10,11,22,23,32,33,34,28,24,29,25,26,27,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;;s7;;s16s17;s18s20;s22;s5d10;s8d9;s12s13s19;s14s15s21;s10;s11s20;d11;s22;s23;s23;s23;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s28;s28;s29;s31;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;-4.3315,-3.5112,0;-5.201,-2.01,0;-5.2013,-4.0149,0;-6.0707,-2.5138,0;-7.8058,-4.5211,0;-6.4393,-4.8852,0;4.6963,-1.8701,0;-3.4703,-2.01,0;4.3322,-.5036,0;-6.9405,-4.0199,0;5.1975,-1.0048,0;6.0628,-1.506,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;-6.0752,-3.5187,0;3.2529,1.8757,0;3.4668,-.0024,0;2.5987,-1.5012,0;5.6987,-.1395,0;6.564,-.6407,0;5.5617,-2.3713,0;6.9282,-2.0072,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;-3.8394,-3.4228,0;-4.1594,-3.9806,0;-5.5226,-1.6271,0;-4.8794,-1.6271,0;-4.8786,-4.3969,0;-5.5206,-4.3996,0;-6.5634,-2.5994,0;-6.2415,-2.0438,0;-7.5552,-4.9538,0;-8.0564,-4.0884,0;-8.2385,-4.7717,0;-6.0066,-4.6346,0;-6.872,-5.1358,0;-6.1887,-5.3179,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;4.0816,-.9363,0;4.5828,-.0709,0;-7.1911,-3.5872,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0;

Duplicates CHEMBL5189432_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p0.sdf

Formula	C₂₃H₃₁F₃N₆O₂
MW	480.54
InChIKey	YGTDTVKAZAIEIJ-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.1428
PSA	107.61
MR	130.803
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.82148
PM7_Total_Energy_ev	-6348.72223
PM7_Electronic_Energy_ev	-53082.13179
PM7_Dipole_Debye	6.73325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	485.17
PM7_COSMO_Volue_cubic_ang	564.52
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	3.5399879082265397
OPENEYE_Name	3-amino-6-[4-[(4-isopropylpiperazin-1-yl)methyl]phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN3CCN(CC3)C(C)C
Canonical_SMILES	CC(N1CCN(CC1)Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC[C@](C(F)(F)F)(O)C)N)C
InChI	1/C23H31F3N6O2/c1-15(2)32-10-8-31(9-11-32)13-16-4-6-17(7-5-16)18-12-28-20(27)19(30-18)21(33)29-14-22(3,34)23(24,25)26/h4-7,12,15,34H,8-11,13-14H2,1-3H3,(H2,27,28)(H,29,33)/f/h29H,27H2
InChI_3D	1S/C23H31F3N6O2/c1-15(2)32-10-8-31(9-11-32)13-16-4-6-17(7-5-16)18-12-28-20(27)19(30-18)21(33)29-14-22(3,34)23(24,25)26/h4-7,12,15,34H,8-11,13-14H2,1-3H3,(H2,27,28)(H,29,33)/t22-/m1/s1
AuxInfo	1/1/N:16,17,18,3,4,1,2,12,13,14,15,5,19,20,21,7,6,8,9,10,11,22,23,32,33,34,28,24,29,25,26,27,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;;s7;;s16s17;s18s20;s22;s5d10;s8d9;s12s13s19;s14s15s21;s10;s11s20;d11;s22;s23;s23;s23;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s28;s28;s29;s31;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;-4.3315,-3.5112,0;-5.201,-2.01,0;-5.2013,-4.0149,0;-6.0707,-2.5138,0;-7.8058,-4.5211,0;-6.4393,-4.8852,0;4.6963,-1.8701,0;-3.4703,-2.01,0;4.3322,-.5036,0;-6.9405,-4.0199,0;5.1975,-1.0048,0;6.0628,-1.506,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;-6.0752,-3.5187,0;3.2529,1.8757,0;3.4668,-.0024,0;2.5987,-1.5012,0;5.6987,-.1395,0;6.564,-.6407,0;5.5617,-2.3713,0;6.9282,-2.0072,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;-3.8394,-3.4228,0;-4.1594,-3.9806,0;-5.5226,-1.6271,0;-4.8794,-1.6271,0;-4.8786,-4.3969,0;-5.5206,-4.3996,0;-6.5634,-2.5994,0;-6.2415,-2.0438,0;-7.5552,-4.9538,0;-8.0564,-4.0884,0;-8.2385,-4.7717,0;-6.0066,-4.6346,0;-6.872,-5.1358,0;-6.1887,-5.3179,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;4.0816,-.9363,0;4.5828,-.0709,0;-7.1911,-3.5872,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0;
Duplicates	CHEMBL5189432_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p0.sdf