CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194582 (2537200)

Formula C₁₁H₁₃FN₄

MW 220.25

InChIKey QSYGVQIPKLCKAM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.9612

PSA 44.81

MR 63.3887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.96698

PM7_Total_Energy_ev -2736.34318

PM7_Electronic_Energy_ev -16918.29438

PM7_Dipole_Debye 3.39378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 233.3

PM7_COSMO_Volue_cubic_ang 251.93

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.466310078469838

OPENEYE_Name 4-[(1~{R},3~{R})-3-fluoro-1-piperidyl]-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1c[nH]c2c1c(ncn2)N3CCCC(C3)F

Canonical_SMILES F[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2

InChI 1/C11H13FN4/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,13,14,15)/f/h13H

InChI_3D 1S/C11H13FN4/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,13,14,15)/t8-/m1/s1

AuxInfo 1/1/N:7,8,1,2,9,10,3,11,4,5,6,16,14,12,13,15/F:m/rA:29cCCCCCCCCCCCNNNNFHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;;s8s10;d3s5;s3d6;s2s5;s6s9s10;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9583,2.7098,0;-1.8258,3.2073,0;-.9583,1.7046,0;-2.6933,1.7046,0;-2.6933,2.7098,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-3.6783,2.5371,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-2.1468,3.5906,0;-1.5048,3.5906,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-2.8634,3.18,0;.1545,-2.1049,0;

Duplicates CHEMBL5194582

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194582.sdf

Formula	C₁₁H₁₃FN₄
MW	220.25
InChIKey	QSYGVQIPKLCKAM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.9612
PSA	44.81
MR	63.3887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.96698
PM7_Total_Energy_ev	-2736.34318
PM7_Electronic_Energy_ev	-16918.29438
PM7_Dipole_Debye	3.39378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	233.3
PM7_COSMO_Volue_cubic_ang	251.93
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.466310078469838
OPENEYE_Name	4-[(1~{R},3~{R})-3-fluoro-1-piperidyl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1c[nH]c2c1c(ncn2)N3CCCC(C3)F
Canonical_SMILES	F[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2
InChI	1/C11H13FN4/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,13,14,15)/f/h13H
InChI_3D	1S/C11H13FN4/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,13,14,15)/t8-/m1/s1
AuxInfo	1/1/N:7,8,1,2,9,10,3,11,4,5,6,16,14,12,13,15/F:m/rA:29cCCCCCCCCCCCNNNNFHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;;s8s10;d3s5;s3d6;s2s5;s6s9s10;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9583,2.7098,0;-1.8258,3.2073,0;-.9583,1.7046,0;-2.6933,1.7046,0;-2.6933,2.7098,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-3.6783,2.5371,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-2.1468,3.5906,0;-1.5048,3.5906,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-2.8634,3.18,0;.1545,-2.1049,0;
Duplicates	CHEMBL5194582
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194582.sdf