CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189432_p7 (2531502)

Formula C₂₃H₃₂F₃N₆O₂

MW 481.54

InChIKey YGTDTVKAZAIEIJ-UVAWGVPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.357

PSA 108.81

MR 131.766

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.45785

PM7_Total_Energy_ev -6356.22498

PM7_Electronic_Energy_ev -53678.95873

PM7_Dipole_Debye 35.04674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -3.774

PM7_COSMO_Area_square_ang 487.07

PM7_COSMO_Volue_cubic_ang 570.85

PM7_Electron_Affinity_ev 3.774

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -7.3005

PM7_Electronigativity_ev 7.3005

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 7.556685133985538

OPENEYE_Name 3-amino-6-[4-[(4-isopropylpiperazin-4-ium-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)CN3CC[NH+](CC3)C(C)C

Canonical_SMILES CC([N@@H+]1CCN(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)/p+1/fC23H32F3N6O2/h29,32H,27H2/q+1

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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;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;-5.201,-2.01,0;-4.3315,-3.5112,0;-6.0707,-2.5138,0;-5.2013,-4.0149,0;-8.7831,-3.0397,0;-7.9726,-4.1986,0;4.6963,-1.8701,0;-3.4703,-2.01,0;4.3322,-.5036,0;-7.7984,-3.2139,0;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;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;-4.8794,-1.6271,0;-5.5226,-1.6271,0;-4.1594,-3.9806,0;-3.8394,-3.4228,0;-6.2415,-2.0438,0;-6.5634,-2.5994,0;-5.5206,-4.3996,0;-4.8786,-4.3969,0;-8.696,-2.5473,0;-8.8702,-3.5321,0;-9.2755,-2.9526,0;-8.4649,-4.1115,0;-7.4802,-4.2857,0;-8.0597,-4.691,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;4.0816,-.9363,0;4.5828,-.0709,0;-7.7113,-2.7215,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0;-6.2446,-3.9891,0;

Duplicates CHEMBL5189432_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p7.sdf

Formula	C₂₃H₃₂F₃N₆O₂
MW	481.54
InChIKey	YGTDTVKAZAIEIJ-UVAWGVPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.357
PSA	108.81
MR	131.766
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.45785
PM7_Total_Energy_ev	-6356.22498
PM7_Electronic_Energy_ev	-53678.95873
PM7_Dipole_Debye	35.04674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-3.774
PM7_COSMO_Area_square_ang	487.07
PM7_COSMO_Volue_cubic_ang	570.85
PM7_Electron_Affinity_ev	3.774
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-7.3005
PM7_Electronigativity_ev	7.3005
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	7.556685133985538
OPENEYE_Name	3-amino-6-[4-[(4-isopropylpiperazin-4-ium-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)CN3CC[NH+](CC3)C(C)C
Canonical_SMILES	CC([N@@H+]1CCN(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)/p+1/fC23H32F3N6O2/h29,32H,27H2/q+1
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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;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;-5.201,-2.01,0;-4.3315,-3.5112,0;-6.0707,-2.5138,0;-5.2013,-4.0149,0;-8.7831,-3.0397,0;-7.9726,-4.1986,0;4.6963,-1.8701,0;-3.4703,-2.01,0;4.3322,-.5036,0;-7.7984,-3.2139,0;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;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;-4.8794,-1.6271,0;-5.5226,-1.6271,0;-4.1594,-3.9806,0;-3.8394,-3.4228,0;-6.2415,-2.0438,0;-6.5634,-2.5994,0;-5.5206,-4.3996,0;-4.8786,-4.3969,0;-8.696,-2.5473,0;-8.8702,-3.5321,0;-9.2755,-2.9526,0;-8.4649,-4.1115,0;-7.4802,-4.2857,0;-8.0597,-4.691,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;4.0816,-.9363,0;4.5828,-.0709,0;-7.7113,-2.7215,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0;-6.2446,-3.9891,0;
Duplicates	CHEMBL5189432_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189432_p7.sdf