CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195065_s0_p7_t0 (2537732)

Formula C₁₆H₂₁F₃N₆O

MW 370.38

InChIKey AXYBMFSIFBATAC-QWOVJGMINA-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 1.77

logP 1.9797

PSA 68.36

MR 94.5357

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.03681

PM7_Total_Energy_ev -5056.19318

PM7_Electronic_Energy_ev -37464.41829

PM7_Dipole_Debye 13.36853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 356.01

PM7_COSMO_Volue_cubic_ang 419.31

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.3623924302788843

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

SMILES c1cnc-2nc[nH]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]cnc2c1ccn2)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/h22H

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:14,13,8,9,1,2,10,11,15,3,12,4,6,5,7,16,24,25,26,20,18,17,22,21,19,23/E:(17,18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.4447,5.2963,0;-4.4358,2.4521,0;-4.4329,3.4521,0;-3.5653,1.9495,0;-2.6978,3.452,0;-3.5683,3.9546,0;-.9598,2.4469,0;-2.1456,7.0023,0;-3.7726,6.4083,0;-4.7576,6.581,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,2.4469,0;0,-1.6294,0;-1.8258,1.9469,0;-2.7876,6.2357,0;-1.4597,5.1236,0;-4.5849,7.566,0;-4.9303,5.5961,0;-5.7426,6.7537,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.928,2.5398,0;-4.6072,1.9824,0;-4.6043,3.9218,0;-4.9254,3.3658,0;-3.8874,1.5671,0;-3.2454,1.5652,0;-2.205,3.3671,0;-2.5277,3.9222,0;-3.8904,4.337,0;-.7098,2.0139,0;-1.2098,2.8799,0;-.5268,2.6969,0;-1.7623,6.6813,0;-2.5289,7.3233,0;-1.8246,7.3857,0;-3.859,5.9159,0;-3.6863,6.9008,0;-3.1275,-.0623,0;

Duplicates CHEMBL5195065_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p7_t0.sdf

Formula	C₁₆H₂₁F₃N₆O
MW	370.38
InChIKey	AXYBMFSIFBATAC-QWOVJGMINA-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	1.77
logP	1.9797
PSA	68.36
MR	94.5357
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.03681
PM7_Total_Energy_ev	-5056.19318
PM7_Electronic_Energy_ev	-37464.41829
PM7_Dipole_Debye	13.36853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	356.01
PM7_COSMO_Volue_cubic_ang	419.31
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.3623924302788843
OPENEYE_Name	(1~{R},3~{S})-~{N}-methyl-1-[methyl(3~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-~{N}-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILES	c1cnc-2nc[nH]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]cnc2c1ccn2)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/h22H
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:14,13,8,9,1,2,10,11,15,3,12,4,6,5,7,16,24,25,26,20,18,17,22,21,19,23/E:(17,18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.4447,5.2963,0;-4.4358,2.4521,0;-4.4329,3.4521,0;-3.5653,1.9495,0;-2.6978,3.452,0;-3.5683,3.9546,0;-.9598,2.4469,0;-2.1456,7.0023,0;-3.7726,6.4083,0;-4.7576,6.581,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,2.4469,0;0,-1.6294,0;-1.8258,1.9469,0;-2.7876,6.2357,0;-1.4597,5.1236,0;-4.5849,7.566,0;-4.9303,5.5961,0;-5.7426,6.7537,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.928,2.5398,0;-4.6072,1.9824,0;-4.6043,3.9218,0;-4.9254,3.3658,0;-3.8874,1.5671,0;-3.2454,1.5652,0;-2.205,3.3671,0;-2.5277,3.9222,0;-3.8904,4.337,0;-.7098,2.0139,0;-1.2098,2.8799,0;-.5268,2.6969,0;-1.7623,6.6813,0;-2.5289,7.3233,0;-1.8246,7.3857,0;-3.859,5.9159,0;-3.6863,6.9008,0;-3.1275,-.0623,0;
Duplicates	CHEMBL5195065_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195065_s0_p7_t0.sdf