CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193782 (2536327)

Formula C₁₄H₂₀N₄O₂

MW 276.34

InChIKey WPBZHOBIBWUDRN-NMHRWYTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.4206

PSA 79.9

MR 78.1284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.67809

PM7_Total_Energy_ev -3325.15297

PM7_Electronic_Energy_ev -24038.46705

PM7_Dipole_Debye 2.37334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 316.58

PM7_COSMO_Volue_cubic_ang 344.72

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.396443604511639

OPENEYE_Name ethyl (2~{S})-4-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoate

SMILES c1c[nH]c2c1c(ncn2)NC(C(=O)OCC)CC(C)C

Canonical_SMILES CCOC(=O)[C@@H](Nc1ncnc2c1cc[nH]2)CC(C)C

InChI 1/C14H20N4O2/c1-4-20-14(19)11(7-9(2)3)18-13-10-5-6-15-12(10)16-8-17-13/h5-6,8-9,11H,4,7H2,1-3H3,(H2,15,16,17,18)/f/h15,18H

InChI_3D 1S/C14H20N4O2/c1-4-20-14(19)11(7-9(2)3)18-13-10-5-6-15-12(10)16-8-17-13/h5-6,8-9,11H,4,7H2,1-3H3,(H2,15,16,17,18)/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,12,1,2,11,3,14,4,13,5,6,7,17,15,16,18,19,20/E:(2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;;;s8;s7s11;s9s10s11;d3s5;s3d6;s2s5;s6s13;d7;s7s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.5579,2.1969,0;-4.4239,-.3031,0;-.8258,2.929,0;-1.1918,4.295,0;-2.1918,2.5629,0;-4.4239,.6969,0;-2.6918,1.6969,0;-1.6918,3.429,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-3.5579,3.1969,0;-4.4239,1.6969,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.9239,-.3031,0;-3.9239,-.3031,0;-4.4239,-.8031,0;-1.0758,2.4959,0;-.5758,3.362,0;-.3928,2.679,0;-1.6248,4.545,0;-.9418,4.728,0;-.7588,4.045,0;-1.7588,2.3129,0;-2.6248,2.8129,0;-3.9239,.6969,0;-4.9239,.6969,0;-2.9418,1.2639,0;-2.1248,3.679,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5193782

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193782.sdf

Formula	C₁₄H₂₀N₄O₂
MW	276.34
InChIKey	WPBZHOBIBWUDRN-NMHRWYTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.4206
PSA	79.9
MR	78.1284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.67809
PM7_Total_Energy_ev	-3325.15297
PM7_Electronic_Energy_ev	-24038.46705
PM7_Dipole_Debye	2.37334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	316.58
PM7_COSMO_Volue_cubic_ang	344.72
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.396443604511639
OPENEYE_Name	ethyl (2~{S})-4-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoate
SMILES	c1c[nH]c2c1c(ncn2)NC(C(=O)OCC)CC(C)C
Canonical_SMILES	CCOC(=O)[C@@H](Nc1ncnc2c1cc[nH]2)CC(C)C
InChI	1/C14H20N4O2/c1-4-20-14(19)11(7-9(2)3)18-13-10-5-6-15-12(10)16-8-17-13/h5-6,8-9,11H,4,7H2,1-3H3,(H2,15,16,17,18)/f/h15,18H
InChI_3D	1S/C14H20N4O2/c1-4-20-14(19)11(7-9(2)3)18-13-10-5-6-15-12(10)16-8-17-13/h5-6,8-9,11H,4,7H2,1-3H3,(H2,15,16,17,18)/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,12,1,2,11,3,14,4,13,5,6,7,17,15,16,18,19,20/E:(2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;;;s8;s7s11;s9s10s11;d3s5;s3d6;s2s5;s6s13;d7;s7s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.5579,2.1969,0;-4.4239,-.3031,0;-.8258,2.929,0;-1.1918,4.295,0;-2.1918,2.5629,0;-4.4239,.6969,0;-2.6918,1.6969,0;-1.6918,3.429,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-3.5579,3.1969,0;-4.4239,1.6969,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.9239,-.3031,0;-3.9239,-.3031,0;-4.4239,-.8031,0;-1.0758,2.4959,0;-.5758,3.362,0;-.3928,2.679,0;-1.6248,4.545,0;-.9418,4.728,0;-.7588,4.045,0;-1.7588,2.3129,0;-2.6248,2.8129,0;-3.9239,.6969,0;-4.9239,.6969,0;-2.9418,1.2639,0;-2.1248,3.679,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5193782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193782.sdf