CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187148 (2529044)

Formula C₁₄H₁₈N₄O₂

MW 274.32

InChIKey JFUUMQWWSYKTEG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.8024

PSA 71.11

MR 79.0437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.94943

PM7_Total_Energy_ev -3297.69382

PM7_Electronic_Energy_ev -23581.4404

PM7_Dipole_Debye 2.86659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 293.92

PM7_COSMO_Volue_cubic_ang 325.67

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.4368509067516237

OPENEYE_Name ethyl 1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

SMILES c1c[nH]c2c1c(ncn2)N3CCC(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)C1CCN(CC1)c1ncnc2c1cc[nH]2

InChI 1/C14H18N4O2/c1-2-20-14(19)10-4-7-18(8-5-10)13-11-3-6-15-12(11)16-9-17-13/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C14H18N4O2/c1-2-20-14(19)10-4-7-18(8-5-10)13-11-3-6-15-12(11)16-9-17-13/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,15,16,17)

AuxInfo 1/1/N:13,14,1,8,9,2,10,11,3,12,4,5,6,7,17,15,16,18,19,20/E:(4,5)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;s8;s9;s7s8s9;;s13;d3s5;s3d6;s2s5;s6s10s11;d7;s7s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s17;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.9494,4.549,0;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-1.8258,3.2073,0;-5.2184,5.9096,0;-4.5764,5.1429,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.6065,5.4883,0;-3.9344,4.3763,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-1.5048,3.5906,0;-5.6018,5.5886,0;-4.8351,6.2306,0;-5.5395,6.2929,0;-4.1931,5.464,0;-4.9597,4.8219,0;.1545,-2.1049,0;

Duplicates CHEMBL5187148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187148.sdf

Formula	C₁₄H₁₈N₄O₂
MW	274.32
InChIKey	JFUUMQWWSYKTEG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.8024
PSA	71.11
MR	79.0437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.94943
PM7_Total_Energy_ev	-3297.69382
PM7_Electronic_Energy_ev	-23581.4404
PM7_Dipole_Debye	2.86659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	293.92
PM7_COSMO_Volue_cubic_ang	325.67
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.4368509067516237
OPENEYE_Name	ethyl 1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILES	c1c[nH]c2c1c(ncn2)N3CCC(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1CCN(CC1)c1ncnc2c1cc[nH]2
InChI	1/C14H18N4O2/c1-2-20-14(19)10-4-7-18(8-5-10)13-11-3-6-15-12(11)16-9-17-13/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C14H18N4O2/c1-2-20-14(19)10-4-7-18(8-5-10)13-11-3-6-15-12(11)16-9-17-13/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,15,16,17)
AuxInfo	1/1/N:13,14,1,8,9,2,10,11,3,12,4,5,6,7,17,15,16,18,19,20/E:(4,5)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;s8;s9;s7s8s9;;s13;d3s5;s3d6;s2s5;s6s10s11;d7;s7s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s17;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.9494,4.549,0;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-1.8258,3.2073,0;-5.2184,5.9096,0;-4.5764,5.1429,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.6065,5.4883,0;-3.9344,4.3763,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-1.5048,3.5906,0;-5.6018,5.5886,0;-4.8351,6.2306,0;-5.5395,6.2929,0;-4.1931,5.464,0;-4.9597,4.8219,0;.1545,-2.1049,0;
Duplicates	CHEMBL5187148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187148.sdf