CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199757_p0 (2542750)

Formula C₁₈H₂₂F₃N₅O₂

MW 397.4

InChIKey JTMBVWXWVZJFAJ-HQOSXFPVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.8026

PSA 104.37

MR 98.1564

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.84445

PM7_Total_Energy_ev -5426.95184

PM7_Electronic_Energy_ev -40008.34876

PM7_Dipole_Debye 6.88606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 398.6

PM7_COSMO_Volue_cubic_ang 454.29

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.6192693315858455

OPENEYE_Name 3-amino-6-[4-[(dimethylamino)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)CN(C)C

Canonical_SMILES CN(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)/f/h24H,22H2

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)/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:50cCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6963,-1.8701,0;-5.2024,-2.0124,0;-4.3343,-3.5112,0;-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;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-4.953,-1.579,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;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;

Duplicates CHEMBL5199757_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.sdf

Formula	C₁₈H₂₂F₃N₅O₂
MW	397.4
InChIKey	JTMBVWXWVZJFAJ-HQOSXFPVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.8026
PSA	104.37
MR	98.1564
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.84445
PM7_Total_Energy_ev	-5426.95184
PM7_Electronic_Energy_ev	-40008.34876
PM7_Dipole_Debye	6.88606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	398.6
PM7_COSMO_Volue_cubic_ang	454.29
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.6192693315858455
OPENEYE_Name	3-amino-6-[4-[(dimethylamino)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)CN(C)C
Canonical_SMILES	CN(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)/f/h24H,22H2
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)/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:50cCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6963,-1.8701,0;-5.2024,-2.0124,0;-4.3343,-3.5112,0;-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;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-4.953,-1.579,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;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;
Duplicates	CHEMBL5199757_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.sdf