CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111826_p0 (12914)

Formula C₁₆H₂₀FN₅

MW 301.37

InChIKey BFWAITGMNGCOKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.2375

PSA 44.29

MR 95.4967

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.54701

PM7_Total_Energy_ev -3630.25101

PM7_Electronic_Energy_ev -27032.11931

PM7_Dipole_Debye 4.30491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 314.65

PM7_COSMO_Volue_cubic_ang 353.34

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 2.829113788263601

OPENEYE_Name 3-fluoro-5-piperazin-1-yl-2-pyrrolidin-1-yl-1,8-naphthyridine

SMILES c1cnc2c(c1N3CCNCC3)cc(c(n2)N4CCCC4)F

Canonical_SMILES Fc1cc2c(nc1N1CCCC1)nccc2N1CCNCC1

InChI 1/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2

InChI_3D 1S/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2

AuxInfo 1/0/N:9,10,1,3,13,14,11,12,15,16,2,4,6,5,7,8,22,19,17,18,20,21/E:(1,2)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;s13;s14;s3d7;s7d8;s13s14;s5s15s16;s8s11s12;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;.0068,-3.7628,0;1.7416,-3.761,0;.0057,-2.7577,0;1.7405,-2.7559,0;.8707,1.5185,0;2.6125,1.5125,0;.8747,-4.2595,0;.8726,-2.2493,0;4.3535,1.4968,0;4.3437,-.5122,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;-.1629,-4.2332,0;-.4858,-3.677,0;2.234,-3.6741,0;1.9122,-4.2309,0;-.4864,-2.846,0;-.1676,-2.2887,0;1.9128,-2.2865,0;2.2328,-2.8431,0;.8753,-4.7595,0;

Duplicates CHEMBL111826_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p0.sdf

Formula	C₁₆H₂₀FN₅
MW	301.37
InChIKey	BFWAITGMNGCOKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.2375
PSA	44.29
MR	95.4967
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.54701
PM7_Total_Energy_ev	-3630.25101
PM7_Electronic_Energy_ev	-27032.11931
PM7_Dipole_Debye	4.30491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	314.65
PM7_COSMO_Volue_cubic_ang	353.34
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	2.829113788263601
OPENEYE_Name	3-fluoro-5-piperazin-1-yl-2-pyrrolidin-1-yl-1,8-naphthyridine
SMILES	c1cnc2c(c1N3CCNCC3)cc(c(n2)N4CCCC4)F
Canonical_SMILES	Fc1cc2c(nc1N1CCCC1)nccc2N1CCNCC1
InChI	1/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2
InChI_3D	1S/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2
AuxInfo	1/0/N:9,10,1,3,13,14,11,12,15,16,2,4,6,5,7,8,22,19,17,18,20,21/E:(1,2)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;s13;s14;s3d7;s7d8;s13s14;s5s15s16;s8s11s12;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;.0068,-3.7628,0;1.7416,-3.761,0;.0057,-2.7577,0;1.7405,-2.7559,0;.8707,1.5185,0;2.6125,1.5125,0;.8747,-4.2595,0;.8726,-2.2493,0;4.3535,1.4968,0;4.3437,-.5122,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;-.1629,-4.2332,0;-.4858,-3.677,0;2.234,-3.6741,0;1.9122,-4.2309,0;-.4864,-2.846,0;-.1676,-2.2887,0;1.9128,-2.2865,0;2.2328,-2.8431,0;.8753,-4.7595,0;
Duplicates	CHEMBL111826_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p0.sdf