CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199757_p7 (2542751)

Formula C₁₈H₂₃F₃N₅O₂

MW 398.41

InChIKey JTMBVWXWVZJFAJ-YVSYKDJENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.3855

PSA 105.57

MR 99.4141

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.78721

PM7_Total_Energy_ev -5434.05101

PM7_Electronic_Energy_ev -40541.56805

PM7_Dipole_Debye 32.06911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -4.337

PM7_COSMO_Area_square_ang 400.38

PM7_COSMO_Volue_cubic_ang 459.55

PM7_Electron_Affinity_ev 4.337

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -7.8785

PM7_Electronigativity_ev 7.8785

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 8.763343533813355

OPENEYE_Name [4-[5-amino-6-[[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]carbamoyl]pyrazin-2-yl]phenyl]methyl-dimethyl-ammonium

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC[C@](C(F)(F)F)(O)C)N)C

InChI 1/C18H22F3N5O2/c1-17(28,18(19,20)21)10-24-16(27)14-15(22)23-8-13(25-14)12-6-4-11(5-7-12)9-26(2)3/h4-8,28H,9-10H2,1-3H3,(H2,22,23)(H,24,27)/p+1/fC18H23F3N5O2/h24,26H,22H2/q+1

InChI_3D 1S/C18H22F3N5O2/c1-17(28,18(19,20)21)10-24-16(27)14-15(22)23-8-13(25-14)12-6-4-11(5-7-12)9-26(2)3/h4-8,28H,9-10H2,1-3H3,(H2,22,23)(H,24,27)/p+1/t17-/m1/s1

AuxInfo 1/1/N:12,13,14,3,4,1,2,5,15,16,7,6,8,9,10,11,17,18,26,27,28,21,19,22,20,23,24,25/E:(2,3)(4,5)(6,7)(19,20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;;s7;;s12s16;s17;s5d10;s8d9;s10;s11s16;s13s14s15;d11;s17;s18;s18;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;s22;s25;s23;/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;4.6963,-1.8701,0;-3.8345,-3.3765,0;-5.201,-3.0124,0;-3.4703,-2.01,0;4.3322,-.5036,0;5.1975,-1.0048,0;6.0628,-1.506,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;3.4668,-.0024,0;-4.3357,-2.5112,0;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;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;-4.9504,-3.4451,0;-5.4516,-2.5797,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;4.0816,-.9363,0;4.5828,-.0709,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0;-4.5863,-2.0785,0;

Duplicates CHEMBL5199757_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.sdf

Formula	C₁₈H₂₃F₃N₅O₂
MW	398.41
InChIKey	JTMBVWXWVZJFAJ-YVSYKDJENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.3855
PSA	105.57
MR	99.4141
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.78721
PM7_Total_Energy_ev	-5434.05101
PM7_Electronic_Energy_ev	-40541.56805
PM7_Dipole_Debye	32.06911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-4.337
PM7_COSMO_Area_square_ang	400.38
PM7_COSMO_Volue_cubic_ang	459.55
PM7_Electron_Affinity_ev	4.337
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-7.8785
PM7_Electronigativity_ev	7.8785
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	8.763343533813355
OPENEYE_Name	[4-[5-amino-6-[[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]carbamoyl]pyrazin-2-yl]phenyl]methyl-dimethyl-ammonium
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC[C@](C(F)(F)F)(O)C)N)C
InChI	1/C18H22F3N5O2/c1-17(28,18(19,20)21)10-24-16(27)14-15(22)23-8-13(25-14)12-6-4-11(5-7-12)9-26(2)3/h4-8,28H,9-10H2,1-3H3,(H2,22,23)(H,24,27)/p+1/fC18H23F3N5O2/h24,26H,22H2/q+1
InChI_3D	1S/C18H22F3N5O2/c1-17(28,18(19,20)21)10-24-16(27)14-15(22)23-8-13(25-14)12-6-4-11(5-7-12)9-26(2)3/h4-8,28H,9-10H2,1-3H3,(H2,22,23)(H,24,27)/p+1/t17-/m1/s1
AuxInfo	1/1/N:12,13,14,3,4,1,2,5,15,16,7,6,8,9,10,11,17,18,26,27,28,21,19,22,20,23,24,25/E:(2,3)(4,5)(6,7)(19,20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;;s7;;s12s16;s17;s5d10;s8d9;s10;s11s16;s13s14s15;d11;s17;s18;s18;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;s22;s25;s23;/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;4.6963,-1.8701,0;-3.8345,-3.3765,0;-5.201,-3.0124,0;-3.4703,-2.01,0;4.3322,-.5036,0;5.1975,-1.0048,0;6.0628,-1.506,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;3.4668,-.0024,0;-4.3357,-2.5112,0;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;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;-4.9504,-3.4451,0;-5.4516,-2.5797,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;4.0816,-.9363,0;4.5828,-.0709,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0;-4.5863,-2.0785,0;
Duplicates	CHEMBL5199757_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.sdf