CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195065_s0_p0_t0 (2537730)

Formula C₁₆H₂₁F₃N₆O

MW 370.38

InChIKey JKJWGKNMEHEUEI-SBDMEBBUNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.1939

PSA 71.26

MR 95.4984

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.38084

PM7_Total_Energy_ev -5056.73454

PM7_Electronic_Energy_ev -38185.66861

PM7_Dipole_Debye 3.67268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.944

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 349.21

PM7_COSMO_Volue_cubic_ang 418.1

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 7.944

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 2.2252653121319197

OPENEYE_Name (1~{R},3~{S})-~{N}-methyl-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)N(C)CC(F)(F)F

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

InChI 1/C16H20F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11H,3-4,7-9H2,1-2H3/q-1/p+1/fC16H21F3N6O/h20H/q

InChI_3D 1S/C16H22F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11,20H,3-4,7-9H2,1-2H3,(H,21,22)/t11-/m0/s1

AuxInfo 1/1/N:14,13,8,9,1,2,10,11,15,3,12,4,6,5,7,16,24,25,26,20,18,17,22,21,19,23/E:(17,18,19)/F:m/E:m/CRV:22-1/rA:47cCCCCCCCCCCCCCCCCN-NNN+NNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;;;;s15;s3s5;d3s6;s10s11;s2d6;s5s13s19;s7s14s15;d7;s16;s16;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;-3.7726,5.6583,0;-4.7576,5.831,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,1.6969,0;0,-1.6294,0;-1.8258,1.1969,0;-2.7876,5.4857,0;-1.4597,4.3736,0;-4.5849,6.816,0;-4.9303,4.8461,0;-5.7426,6.0037,0;.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;-1.8246,6.6357,0;-3.859,5.1659,0;-3.6863,6.1508,0;.1545,-2.1049,0;

Duplicates CHEMBL5195065_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t0.sdf

Formula	C₁₆H₂₁F₃N₆O
MW	370.38
InChIKey	JKJWGKNMEHEUEI-SBDMEBBUNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.1939
PSA	71.26
MR	95.4984
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.38084
PM7_Total_Energy_ev	-5056.73454
PM7_Electronic_Energy_ev	-38185.66861
PM7_Dipole_Debye	3.67268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.944
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	349.21
PM7_COSMO_Volue_cubic_ang	418.1
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	7.944
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	2.2252653121319197
OPENEYE_Name	(1~{R},3~{S})-~{N}-methyl-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)N(C)CC(F)(F)F
Canonical_SMILES	O=C(N(CC(F)(F)F)C)[C@H]1CCCN(C1)N(c1[nH]cnc2c1cc[nH]2)C
InChI	1/C16H20F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11H,3-4,7-9H2,1-2H3/q-1/p+1/fC16H21F3N6O/h20H/q
InChI_3D	1S/C16H22F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11,20H,3-4,7-9H2,1-2H3,(H,21,22)/t11-/m0/s1
AuxInfo	1/1/N:14,13,8,9,1,2,10,11,15,3,12,4,6,5,7,16,24,25,26,20,18,17,22,21,19,23/E:(17,18,19)/F:m/E:m/CRV:22-1/rA:47cCCCCCCCCCCCCCCCCN-NNN+NNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;;;;s15;s3s5;d3s6;s10s11;s2d6;s5s13s19;s7s14s15;d7;s16;s16;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;-3.7726,5.6583,0;-4.7576,5.831,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,1.6969,0;0,-1.6294,0;-1.8258,1.1969,0;-2.7876,5.4857,0;-1.4597,4.3736,0;-4.5849,6.816,0;-4.9303,4.8461,0;-5.7426,6.0037,0;.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;-1.8246,6.6357,0;-3.859,5.1659,0;-3.6863,6.1508,0;.1545,-2.1049,0;
Duplicates	CHEMBL5195065_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t0.sdf