CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186743_s0_p7_t0 (2528618)

Formula C₁₅H₁₉F₃N₆O

MW 356.35

InChIKey YLZUWAQFDDIFRW-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

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 2.0284

PSA 77.15

MR 89.6344

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.10569

PM7_Total_Energy_ev -4906.52644

PM7_Electronic_Energy_ev -34839.22407

PM7_Dipole_Debye 12.87513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 344.55

PM7_COSMO_Volue_cubic_ang 398.7

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.403045989537925

OPENEYE_Name (1~{R},3~{S})-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)NCC(F)(F)F

Canonical_SMILES O=C([C@H]1CCCN(C1)N(c1[nH]cnc2c1ccn2)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,(H,20,25)(H,19,21,22)/f/h20,22H

InChI_3D 1S/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,(H,20,25)(H,19,21,22)/t10-/m0/s1

AuxInfo 1/1/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:44cCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHH/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;s20;s16;/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;-1.5035,7.769,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,2.4469,0;0,-1.6294,0;-2.7876,6.2357,0;-1.8258,1.9469,0;-1.4597,5.1236,0;-2.2702,8.411,0;-.7369,7.1269,0;-.8615,8.5357,0;.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;-3.2801,6.322,0;-3.1275,-.0623,0;

Duplicates CHEMBL5186743_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p7_t0.sdf

Formula	C₁₅H₁₉F₃N₆O
MW	356.35
InChIKey	YLZUWAQFDDIFRW-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
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	2.0284
PSA	77.15
MR	89.6344
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.10569
PM7_Total_Energy_ev	-4906.52644
PM7_Electronic_Energy_ev	-34839.22407
PM7_Dipole_Debye	12.87513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	344.55
PM7_COSMO_Volue_cubic_ang	398.7
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.403045989537925
OPENEYE_Name	(1~{R},3~{S})-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)NCC(F)(F)F
Canonical_SMILES	O=C([C@H]1CCCN(C1)N(c1[nH]cnc2c1ccn2)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,(H,20,25)(H,19,21,22)/f/h20,22H
InChI_3D	1S/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,(H,20,25)(H,19,21,22)/t10-/m0/s1
AuxInfo	1/1/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:44cCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHH/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;s20;s16;/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;-1.5035,7.769,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,2.4469,0;0,-1.6294,0;-2.7876,6.2357,0;-1.8258,1.9469,0;-1.4597,5.1236,0;-2.2702,8.411,0;-.7369,7.1269,0;-.8615,8.5357,0;.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;-3.2801,6.322,0;-3.1275,-.0623,0;
Duplicates	CHEMBL5186743_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186743_s0_p7_t0.sdf