CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111827_s0_p0 (12916)

Formula C₂₀H₂₁FN₄

MW 336.41

InChIKey ZZUYFGJTDRZRFQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

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 4.1

logP 4.6802

PSA 41.05

MR 102.738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.42842

PM7_Total_Energy_ev -3949.33444

PM7_Electronic_Energy_ev -30582.4227

PM7_Dipole_Debye 4.95627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.25

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 357.67

PM7_COSMO_Volue_cubic_ang 405.35

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.25

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.56321331415119

OPENEYE_Name 6-fluoro-~{N}-[(1~{R})-1-phenylethyl]-7-pyrrolidin-1-yl-1,8-naphthyridin-4-amine

SMILES c1ccc(cc1)C(C)Nc2ccnc3c2cc(c(n3)N4CCCC4)F

Canonical_SMILES C[C@H](c1ccccc1)Nc1ccnc2c1cc(F)c(n2)N1CCCC1

InChI 1/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/t14-/m1/s1

AuxInfo 1/1/N:19,1,2,3,15,16,4,5,6,8,17,18,7,20,10,9,12,11,13,14,25,21,24,22,23/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d9;d7;s9;s12;;s15;s15;s16;;s10s19;s8d13;s13d14;s14s17s18;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s24;/rC:-3.2483,-3.8839,0;-2.3832,-4.3855,0;-3.2523,-2.8839,0;-1.5132,-3.882,0;-2.3823,-2.3804,0;;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;-1.5083,-2.8768,0;.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;.5072,-2.8657,0;.0063,-2.0002,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;4.3437,-.5122,0;-3.6811,-4.1344,0;-2.3834,-4.8855,0;-3.6859,-2.635,0;-1.0806,-4.1328,0;-2.3843,-1.8804,0;-.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;.0745,-3.1162,0;.7577,-3.2985,0;.9399,-2.6153,0;-.2442,-1.5675,0;1.305,-1.7488,0;

Duplicates CHEMBL111827_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p0.sdf

Formula	C₂₀H₂₁FN₄
MW	336.41
InChIKey	ZZUYFGJTDRZRFQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
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	4.1
logP	4.6802
PSA	41.05
MR	102.738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.42842
PM7_Total_Energy_ev	-3949.33444
PM7_Electronic_Energy_ev	-30582.4227
PM7_Dipole_Debye	4.95627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.25
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	357.67
PM7_COSMO_Volue_cubic_ang	405.35
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.25
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.56321331415119
OPENEYE_Name	6-fluoro-~{N}-[(1~{R})-1-phenylethyl]-7-pyrrolidin-1-yl-1,8-naphthyridin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2ccnc3c2cc(c(n3)N4CCCC4)F
Canonical_SMILES	C[C@H](c1ccccc1)Nc1ccnc2c1cc(F)c(n2)N1CCCC1
InChI	1/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/t14-/m1/s1
AuxInfo	1/1/N:19,1,2,3,15,16,4,5,6,8,17,18,7,20,10,9,12,11,13,14,25,21,24,22,23/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d9;d7;s9;s12;;s15;s15;s16;;s10s19;s8d13;s13d14;s14s17s18;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s24;/rC:-3.2483,-3.8839,0;-2.3832,-4.3855,0;-3.2523,-2.8839,0;-1.5132,-3.882,0;-2.3823,-2.3804,0;;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;-1.5083,-2.8768,0;.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;.5072,-2.8657,0;.0063,-2.0002,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;4.3437,-.5122,0;-3.6811,-4.1344,0;-2.3834,-4.8855,0;-3.6859,-2.635,0;-1.0806,-4.1328,0;-2.3843,-1.8804,0;-.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;.0745,-3.1162,0;.7577,-3.2985,0;.9399,-2.6153,0;-.2442,-1.5675,0;1.305,-1.7488,0;
Duplicates	CHEMBL111827_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p0.sdf