CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195065_s0_p0_t1 (2537731)

Formula C₁₆H₂₁F₃N₆O

MW 370.38

InChIKey AXYBMFSIFBATAC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.9797

PSA 68.36

MR 94.5357

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.62425

PM7_Total_Energy_ev -5057.55934

PM7_Electronic_Energy_ev -37455.3794

PM7_Dipole_Debye 6.76711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 357.66

PM7_COSMO_Volue_cubic_ang 417.92

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.140627477367262

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

SMILES c1c[nH]c2c1c(ncn2)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(c1ncnc2c1cc[nH]2)C

InChI 1/C16H21F3N6O/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,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H21F3N6O/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,(H,20,21,22)/t11-/m0/s1

AuxInfo 1/1/N:14,13,8,9,1,2,10,11,15,3,12,4,5,6,7,16,24,25,26,19,17,18,22,21,20,23/E:(17,18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;;;;s15;d3s5;s3d6;s2s5;s10s11;s6s13s20;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;s19;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-2.6918,1.6969,0;-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_t1;CHEMBL5195065_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t1.sdf

Formula	C₁₆H₂₁F₃N₆O
MW	370.38
InChIKey	AXYBMFSIFBATAC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.9797
PSA	68.36
MR	94.5357
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.62425
PM7_Total_Energy_ev	-5057.55934
PM7_Electronic_Energy_ev	-37455.3794
PM7_Dipole_Debye	6.76711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	357.66
PM7_COSMO_Volue_cubic_ang	417.92
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.140627477367262
OPENEYE_Name	(1~{R},3~{S})-~{N}-methyl-1-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-~{N}-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILES	c1c[nH]c2c1c(ncn2)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(c1ncnc2c1cc[nH]2)C
InChI	1/C16H21F3N6O/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,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H21F3N6O/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,(H,20,21,22)/t11-/m0/s1
AuxInfo	1/1/N:14,13,8,9,1,2,10,11,15,3,12,4,5,6,7,16,24,25,26,19,17,18,22,21,20,23/E:(17,18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;;;;s15;d3s5;s3d6;s2s5;s10s11;s6s13s20;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;s19;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-2.6918,1.6969,0;-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_t1;CHEMBL5195065_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p0_t1.sdf