CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186743_s0_p0_t0 (2528617)

Formula C₁₅H₁₉F₃N₆O

MW 356.35

InChIKey AGNMYRHPOMLAKL-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.2426

PSA 80.05

MR 90.5971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.77377

PM7_Total_Energy_ev -4907.0818

PM7_Electronic_Energy_ev -35499.05346

PM7_Dipole_Debye 3.11644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 337.44

PM7_COSMO_Volue_cubic_ang 397.13

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.1745

PM7_Electronigativity_ev 4.1745

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.281844998035878

OPENEYE_Name (1~{R},3~{S})-1-[methyl(pyrrolo[2,3-d]pyrimidin-7-ium-3-id-4-yl)amino]-~{N}-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

SMILES c1c[nH+]c-2nc[n-]c(c12)N(C)N3CCCC(C3)C(=O)NCC(F)(F)F

Canonical_SMILES O=C([C@H]1CCCN(C1)N(c1[nH]cnc2c1cc[nH]2)C)NCC(F)(F)F

InChI 1/C15H19F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H2,19,20,21,22,25)/f/h19-20H

InChI_3D 1S/C15H20F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10,19H,2-3,6-8H2,1H3,(H,20,25)(H,21,22)/t10-/m0/s1

AuxInfo 1/6/N:13,8,9,1,2,10,11,14,3,12,4,6,5,7,15,23,24,25,19,20,17,16,21,18,22/E:(16,17,18)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN-NNN+NNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;;;s14;s3s5;d3s6;s10s11;s2d6;s7s14;s5s13s18;d7;s15;s15;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s19;s20;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.4447,4.5463,0;-4.4358,1.7021,0;-4.4329,2.7021,0;-3.5653,1.1995,0;-2.6978,2.702,0;-3.5683,3.2046,0;-.9598,1.6969,0;-2.1456,6.2523,0;-1.5035,7.019,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,1.6969,0;0,-1.6294,0;-2.7876,5.4857,0;-1.8258,1.1969,0;-1.4597,4.3736,0;-2.2702,7.661,0;-.7369,6.3769,0;-.8615,7.7857,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.928,1.7898,0;-4.6072,1.2324,0;-4.6043,3.1718,0;-4.9254,2.6158,0;-3.8874,.8171,0;-3.2454,.8152,0;-2.205,2.6171,0;-2.5277,3.1722,0;-3.8904,3.587,0;-.7098,1.2639,0;-1.2098,2.1299,0;-.5268,1.9469,0;-1.7623,5.9313,0;-2.5289,6.5733,0;.1545,-2.1049,0;-3.2801,5.572,0;

Duplicates CHEMBL5186743_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p0_t0.sdf

Formula	C₁₅H₁₉F₃N₆O
MW	356.35
InChIKey	AGNMYRHPOMLAKL-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.2426
PSA	80.05
MR	90.5971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.77377
PM7_Total_Energy_ev	-4907.0818
PM7_Electronic_Energy_ev	-35499.05346
PM7_Dipole_Debye	3.11644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	337.44
PM7_COSMO_Volue_cubic_ang	397.13
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.1745
PM7_Electronigativity_ev	4.1745
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.281844998035878
OPENEYE_Name	(1~{R},3~{S})-1-[methyl(pyrrolo[2,3-d]pyrimidin-7-ium-3-id-4-yl)amino]-~{N}-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILES	c1c[nH+]c-2nc[n-]c(c12)N(C)N3CCCC(C3)C(=O)NCC(F)(F)F
Canonical_SMILES	O=C([C@H]1CCCN(C1)N(c1[nH]cnc2c1cc[nH]2)C)NCC(F)(F)F
InChI	1/C15H19F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H2,19,20,21,22,25)/f/h19-20H
InChI_3D	1S/C15H20F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10,19H,2-3,6-8H2,1H3,(H,20,25)(H,21,22)/t10-/m0/s1
AuxInfo	1/6/N:13,8,9,1,2,10,11,14,3,12,4,6,5,7,15,23,24,25,19,20,17,16,21,18,22/E:(16,17,18)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN-NNN+NNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;;;s14;s3s5;d3s6;s10s11;s2d6;s7s14;s5s13s18;d7;s15;s15;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s19;s20;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.4447,4.5463,0;-4.4358,1.7021,0;-4.4329,2.7021,0;-3.5653,1.1995,0;-2.6978,2.702,0;-3.5683,3.2046,0;-.9598,1.6969,0;-2.1456,6.2523,0;-1.5035,7.019,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,1.6969,0;0,-1.6294,0;-2.7876,5.4857,0;-1.8258,1.1969,0;-1.4597,4.3736,0;-2.2702,7.661,0;-.7369,6.3769,0;-.8615,7.7857,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.928,1.7898,0;-4.6072,1.2324,0;-4.6043,3.1718,0;-4.9254,2.6158,0;-3.8874,.8171,0;-3.2454,.8152,0;-2.205,2.6171,0;-2.5277,3.1722,0;-3.8904,3.587,0;-.7098,1.2639,0;-1.2098,2.1299,0;-.5268,1.9469,0;-1.7623,5.9313,0;-2.5289,6.5733,0;.1545,-2.1049,0;-3.2801,5.572,0;
Duplicates	CHEMBL5186743_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p0_t0.sdf