CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186016 (2527833)

Formula C₂₂H₂₃FN₄O₃

MW 410.45

InChIKey CDHYDBLLCADOOY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

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 2.19

logP 4.1741

PSA 70.84

MR 118.95

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.65832

PM7_Total_Energy_ev -5107.37912

PM7_Electronic_Energy_ev -39754.24409

PM7_Dipole_Debye 3.6663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 419.27

PM7_COSMO_Volue_cubic_ang 463.92

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 3.0271823691460056

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

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3cc4cc(cnc4o3)N5CCOCC5)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1cc2c(o1)ncc(c2)N1CCOCC1)F

InChI 1/C22H23FN4O3/c23-19-4-3-16(25-22(28)27-5-1-2-6-27)13-18(19)20-12-15-11-17(14-24-21(15)30-20)26-7-9-29-10-8-26/h3-4,11-14H,1-2,5-10H2,(H,25,28)/f/h25H

InChI_3D 1S/C22H23FN4O3/c23-19-4-3-16(25-22(28)27-5-1-2-6-27)13-18(19)20-12-15-11-17(14-24-21(15)30-20)26-7-9-29-10-8-26/h3-4,11-14H,1-2,5-10H2,(H,25,28)

AuxInfo 1/1/N:15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,10,9,8,11,12,13,14,30,23,26,24,25,27,29,28/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s3d6;s1d5;s2d8;d4s8;s7;;;s15;s15;s16;;;s19;s20;s6d13;s9s19s20;s14s17s18;s10s14;d14;s12s13;s21s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:6.2909,.5114,0;5.791,-.3606,0;.868,-.4978,0;2.6938,-.3125,0;4.7858,1.3744,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;;5.7858,1.3745,0;4.7859,-.3696,0;3.2858,.5023,0;1.736,1.0058,0;5.7806,3.1065,0;7.4814,5.0614,0;6.6133,5.5609,0;7.2724,4.0835,0;5.8684,4.8914,0;-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,1.5138,0;-.8653,-.5013,0;6.278,3.9741,0;6.2832,2.242,0;4.7806,3.1035,0;2.6938,1.3169,0;-2.6049,-1.509,0;4.2885,-1.2371,0;6.7909,.5137,0;6.0435,-.7921,0;.8677,-.9978,0;2.8483,-.788,0;4.5351,1.807,0;-.4337,1.2545,0;7.6845,5.5183,0;7.9569,4.9068,0;6.2418,5.8955,0;6.9069,5.9656,0;7.7697,4.0317,0;7.2738,3.5835,0;5.4355,4.6412,0;5.5746,5.2959,0;-.3688,-1.4128,0;-.6888,-1.9707,0;-2.0522,.3829,0;-1.409,.3829,0;-1.4081,-2.3871,0;-2.0501,-2.3899,0;-3.093,-.5894,0;-2.7712,-.0339,0;6.7832,2.2435,0;

Duplicates CHEMBL5186016

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186016.sdf

Formula	C₂₂H₂₃FN₄O₃
MW	410.45
InChIKey	CDHYDBLLCADOOY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
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	2.19
logP	4.1741
PSA	70.84
MR	118.95
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.65832
PM7_Total_Energy_ev	-5107.37912
PM7_Electronic_Energy_ev	-39754.24409
PM7_Dipole_Debye	3.6663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	419.27
PM7_COSMO_Volue_cubic_ang	463.92
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	3.0271823691460056
OPENEYE_Name	~{N}-[4-fluoro-3-(5-morpholinofuro[2,3-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3cc4cc(cnc4o3)N5CCOCC5)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1cc2c(o1)ncc(c2)N1CCOCC1)F
InChI	1/C22H23FN4O3/c23-19-4-3-16(25-22(28)27-5-1-2-6-27)13-18(19)20-12-15-11-17(14-24-21(15)30-20)26-7-9-29-10-8-26/h3-4,11-14H,1-2,5-10H2,(H,25,28)/f/h25H
InChI_3D	1S/C22H23FN4O3/c23-19-4-3-16(25-22(28)27-5-1-2-6-27)13-18(19)20-12-15-11-17(14-24-21(15)30-20)26-7-9-29-10-8-26/h3-4,11-14H,1-2,5-10H2,(H,25,28)
AuxInfo	1/1/N:15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,10,9,8,11,12,13,14,30,23,26,24,25,27,29,28/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s3d6;s1d5;s2d8;d4s8;s7;;;s15;s15;s16;;;s19;s20;s6d13;s9s19s20;s14s17s18;s10s14;d14;s12s13;s21s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:6.2909,.5114,0;5.791,-.3606,0;.868,-.4978,0;2.6938,-.3125,0;4.7858,1.3744,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;;5.7858,1.3745,0;4.7859,-.3696,0;3.2858,.5023,0;1.736,1.0058,0;5.7806,3.1065,0;7.4814,5.0614,0;6.6133,5.5609,0;7.2724,4.0835,0;5.8684,4.8914,0;-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,1.5138,0;-.8653,-.5013,0;6.278,3.9741,0;6.2832,2.242,0;4.7806,3.1035,0;2.6938,1.3169,0;-2.6049,-1.509,0;4.2885,-1.2371,0;6.7909,.5137,0;6.0435,-.7921,0;.8677,-.9978,0;2.8483,-.788,0;4.5351,1.807,0;-.4337,1.2545,0;7.6845,5.5183,0;7.9569,4.9068,0;6.2418,5.8955,0;6.9069,5.9656,0;7.7697,4.0317,0;7.2738,3.5835,0;5.4355,4.6412,0;5.5746,5.2959,0;-.3688,-1.4128,0;-.6888,-1.9707,0;-2.0522,.3829,0;-1.409,.3829,0;-1.4081,-2.3871,0;-2.0501,-2.3899,0;-3.093,-.5894,0;-2.7712,-.0339,0;6.7832,2.2435,0;
Duplicates	CHEMBL5186016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186016.sdf