CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189245 (2531308)

Formula C₂₅H₂₅FN₄O₃

MW 448.5

InChIKey WGIBXTCKBOLPQT-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.0285

PSA 83.56

MR 126.594

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.6341

PM7_Total_Energy_ev -5504.13861

PM7_Electronic_Energy_ev -45654.27749

PM7_Dipole_Debye 3.87671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 463.83

PM7_COSMO_Volue_cubic_ang 529.33

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.7960500122579064

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[(4-fluoro-2-pyrrolidin-1-yl-benzoyl)amino]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3ccc(cc3N4CCCC4)F

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccc(cc1N1CCCC1)F

InChI 1/C25H25FN4O3/c26-20-7-10-22(23(14-20)30-12-1-2-13-30)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C25H25FN4O3/c26-20-7-10-22(23(14-20)30-12-1-2-13-30)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)

AuxInfo 1/1/N:20,21,1,3,4,5,8,6,7,2,10,22,23,9,11,24,25,13,14,17,16,12,15,18,19,33,26,29,28,27,30,31,32/E:(1,2)(5,6)(8,9)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;s1;;s2;s4d5;s3d11;s9d12;s6d7;s8d9;s12;;;s20;s20;s21;s13;s14;d10s11;s15s22s23;s16s18;s19s24;d18;d19;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:-.8675,.4975,0;11.055,3.3604,0;;6.0622,1.49,0;6.9275,-.0138,0;6.9335,1.9913,0;7.7988,.4875,0;11.9263,3.8617,0;11.061,5.3655,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8642,0;7.8062,1.4926,0;11.9337,4.8669,0;8.6744,2.9914,0;3.4648,-.0063,0;7.7368,5.6994,0;8.2363,6.5675,0;8.409,4.9591,0;9.2168,6.3631,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;9.3237,5.3642,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.8004,5.3656,0;-1.3001,.2469,0;11.0536,2.8604,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;6.9327,2.4913,0;8.2307,.2356,0;12.3582,3.6098,0;11.0602,5.8655,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3316,5.9923,0;7.4035,5.3267,0;8.3893,7.0435,0;7.779,6.7698,0;8.0051,4.6643,0;8.6591,4.5261,0;9.7168,6.3644,0;9.2674,6.8605,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;9.1056,1.7408,0;4.3294,-1.0075,0;

Duplicates CHEMBL5189245

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189245.sdf

Formula	C₂₅H₂₅FN₄O₃
MW	448.5
InChIKey	WGIBXTCKBOLPQT-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.0285
PSA	83.56
MR	126.594
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.6341
PM7_Total_Energy_ev	-5504.13861
PM7_Electronic_Energy_ev	-45654.27749
PM7_Dipole_Debye	3.87671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	463.83
PM7_COSMO_Volue_cubic_ang	529.33
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.7960500122579064
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(4-fluoro-2-pyrrolidin-1-yl-benzoyl)amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3ccc(cc3N4CCCC4)F
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccc(cc1N1CCCC1)F
InChI	1/C25H25FN4O3/c26-20-7-10-22(23(14-20)30-12-1-2-13-30)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C25H25FN4O3/c26-20-7-10-22(23(14-20)30-12-1-2-13-30)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)
AuxInfo	1/1/N:20,21,1,3,4,5,8,6,7,2,10,22,23,9,11,24,25,13,14,17,16,12,15,18,19,33,26,29,28,27,30,31,32/E:(1,2)(5,6)(8,9)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;s1;;s2;s4d5;s3d11;s9d12;s6d7;s8d9;s12;;;s20;s20;s21;s13;s14;d10s11;s15s22s23;s16s18;s19s24;d18;d19;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:-.8675,.4975,0;11.055,3.3604,0;;6.0622,1.49,0;6.9275,-.0138,0;6.9335,1.9913,0;7.7988,.4875,0;11.9263,3.8617,0;11.061,5.3655,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8642,0;7.8062,1.4926,0;11.9337,4.8669,0;8.6744,2.9914,0;3.4648,-.0063,0;7.7368,5.6994,0;8.2363,6.5675,0;8.409,4.9591,0;9.2168,6.3631,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;9.3237,5.3642,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.8004,5.3656,0;-1.3001,.2469,0;11.0536,2.8604,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;6.9327,2.4913,0;8.2307,.2356,0;12.3582,3.6098,0;11.0602,5.8655,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3316,5.9923,0;7.4035,5.3267,0;8.3893,7.0435,0;7.779,6.7698,0;8.0051,4.6643,0;8.6591,4.5261,0;9.7168,6.3644,0;9.2674,6.8605,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;9.1056,1.7408,0;4.3294,-1.0075,0;
Duplicates	CHEMBL5189245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189245.sdf