CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189054 (2531085)

Formula C₂₃H₂₆FN₅O₂

MW 423.49

InChIKey KNFPLPCYTRLVKG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.9196

PSA 62.63

MR 125.936

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.84032

PM7_Total_Energy_ev -5162.07172

PM7_Electronic_Energy_ev -42716.01542

PM7_Dipole_Debye 7.25703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.761

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 435.15

PM7_COSMO_Volue_cubic_ang 488.9

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 7.761

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 2.4395978776877967

OPENEYE_Name ~{N}-[4-fluoro-3-(1-methyl-5-morpholino-pyrrolo[2,3-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3cc4cc(cnc4n3C)N5CCOCC5)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1cc2c(n1C)ncc(c2)N1CCOCC1)F

InChI 1/C23H26FN5O2/c1-27-21(13-16-12-18(15-25-22(16)27)28-8-10-31-11-9-28)19-14-17(4-5-20(19)24)26-23(30)29-6-2-3-7-29/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C23H26FN5O2/c1-27-21(13-16-12-18(15-25-22(16)27)28-8-10-31-11-9-28)19-14-17(4-5-20(19)24)26-23(30)29-6-2-3-7-29/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,30)

AuxInfo 1/1/N:23,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,10,9,8,11,12,13,14,31,24,28,25,26,27,29,30/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s3d6;s1d5;s2d8;d4s8;s7;;;s15;s15;s16;;;s19;s20;;s6d13;s12s13s23;s9s19s20;s14s17s18;s10s14;d14;s21s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s28;/rC:6.2909,.4934,0;5.7909,1.3654,0;.868,1.5137,0;2.6938,1.3168,0;4.7859,-.3697,0;;1.736,1.0058,0;4.2858,.5023,0;0,1.0058,0;5.7859,-.3697,0;4.7858,1.3742,0;3.2858,.5022,0;1.736,-.0013,0;5.7809,-2.1018,0;7.4819,-4.0564,0;6.6139,-4.556,0;7.2728,-3.0786,0;5.8689,-3.8866,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;3.0028,-1.2637,0;.868,-.4979,0;2.6938,-.3126,0;-.8675,1.5033,0;6.2784,-2.9692,0;6.2834,-1.2372,0;4.7809,-2.0989,0;-2.6115,2.5034,0;4.2883,2.2417,0;6.7909,.4913,0;6.0434,1.797,0;.868,2.0137,0;2.8483,1.7923,0;4.5353,-.8024,0;-.4327,-.2506,0;7.6851,-4.5133,0;7.9574,-3.9017,0;6.2424,-4.8906,0;6.9076,-4.9606,0;7.7701,-3.0267,0;7.2742,-2.5786,0;5.436,-3.6364,0;5.5752,-4.2912,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;6.7834,-1.2386,0;

Duplicates CHEMBL5189054

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189054.sdf

Formula	C₂₃H₂₆FN₅O₂
MW	423.49
InChIKey	KNFPLPCYTRLVKG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.9196
PSA	62.63
MR	125.936
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.84032
PM7_Total_Energy_ev	-5162.07172
PM7_Electronic_Energy_ev	-42716.01542
PM7_Dipole_Debye	7.25703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.761
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	435.15
PM7_COSMO_Volue_cubic_ang	488.9
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	7.761
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	2.4395978776877967
OPENEYE_Name	~{N}-[4-fluoro-3-(1-methyl-5-morpholino-pyrrolo[2,3-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3cc4cc(cnc4n3C)N5CCOCC5)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1cc2c(n1C)ncc(c2)N1CCOCC1)F
InChI	1/C23H26FN5O2/c1-27-21(13-16-12-18(15-25-22(16)27)28-8-10-31-11-9-28)19-14-17(4-5-20(19)24)26-23(30)29-6-2-3-7-29/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C23H26FN5O2/c1-27-21(13-16-12-18(15-25-22(16)27)28-8-10-31-11-9-28)19-14-17(4-5-20(19)24)26-23(30)29-6-2-3-7-29/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,30)
AuxInfo	1/1/N:23,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,10,9,8,11,12,13,14,31,24,28,25,26,27,29,30/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s3d6;s1d5;s2d8;d4s8;s7;;;s15;s15;s16;;;s19;s20;;s6d13;s12s13s23;s9s19s20;s14s17s18;s10s14;d14;s21s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s28;/rC:6.2909,.4934,0;5.7909,1.3654,0;.868,1.5137,0;2.6938,1.3168,0;4.7859,-.3697,0;;1.736,1.0058,0;4.2858,.5023,0;0,1.0058,0;5.7859,-.3697,0;4.7858,1.3742,0;3.2858,.5022,0;1.736,-.0013,0;5.7809,-2.1018,0;7.4819,-4.0564,0;6.6139,-4.556,0;7.2728,-3.0786,0;5.8689,-3.8866,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;3.0028,-1.2637,0;.868,-.4979,0;2.6938,-.3126,0;-.8675,1.5033,0;6.2784,-2.9692,0;6.2834,-1.2372,0;4.7809,-2.0989,0;-2.6115,2.5034,0;4.2883,2.2417,0;6.7909,.4913,0;6.0434,1.797,0;.868,2.0137,0;2.8483,1.7923,0;4.5353,-.8024,0;-.4327,-.2506,0;7.6851,-4.5133,0;7.9574,-3.9017,0;6.2424,-4.8906,0;6.9076,-4.9606,0;7.7701,-3.0267,0;7.2742,-2.5786,0;5.436,-3.6364,0;5.5752,-4.2912,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;6.7834,-1.2386,0;
Duplicates	CHEMBL5189054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189054.sdf