CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187530 (2529451)

Formula C₂₂H₂₃FN₄O₂

MW 394.45

InChIKey LUSNDONHBJYYRL-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.84448

PSA 85.23

MR 111.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.12648

PM7_Total_Energy_ev -4813.77581

PM7_Electronic_Energy_ev -39026.80624

PM7_Dipole_Debye 8.99368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 407.74

PM7_COSMO_Volue_cubic_ang 477.43

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.81098619520465

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2CCCCC2)NC(=O)Nc3ccc(cc3)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCCCC1)NC(=O)Nc1ccc(cc1)F

InChI 1/C22H23FN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(21(28)27-12-2-1-3-13-27)14-16-4-6-17(15-24)7-5-16/h4-11,20H,1-3,12-14H2,(H2,25,26,29)/f/h25-26H

InChI_3D 1S/C22H23FN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(21(28)27-12-2-1-3-13-27)14-16-4-6-17(15-24)7-5-16/h4-11,20H,1-3,12-14H2,(H2,25,26,29)/t20-/m0/s1

AuxInfo 1/1/N:16,17,18,4,5,2,3,8,9,6,7,19,20,21,1,11,10,13,12,22,14,15,29,23,25,26,24,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7;s8d9;;;;s16;s16;s17;s18;s11;s14s21;t1;s14s19s20;s12s15;s15s22;d14;d15;s13;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:5.2052,6.0156,0;4.342,4.5156,0;3.4745,6.0181,0;3.4715,4.013,0;2.604,5.5155,0;-2.6315,4.375,0;-2.6315,6.11,0;-3.6367,4.375,0;-3.6367,6.11,0;4.3391,5.5156,0;2.5981,4.5104,0;-2.134,5.2425,0;-4.1444,5.2425,0;0,3.0104,0;-.634,4.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;.866,3.5104,0;6.0712,6.5156,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;-.866,3.5104,0;-1.134,3.5104,0;-5.1444,5.2424,0;4.7754,4.2662,0;3.4753,6.5181,0;3.473,3.513,0;2.1717,5.7668,0;-2.3808,3.9423,0;-2.3808,6.5426,0;-3.8854,3.9412,0;-3.8854,6.5437,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;

Duplicates CHEMBL5187530;CHEMBL5188537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187530.sdf

Formula	C₂₂H₂₃FN₄O₂
MW	394.45
InChIKey	LUSNDONHBJYYRL-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.84448
PSA	85.23
MR	111.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.12648
PM7_Total_Energy_ev	-4813.77581
PM7_Electronic_Energy_ev	-39026.80624
PM7_Dipole_Debye	8.99368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	407.74
PM7_COSMO_Volue_cubic_ang	477.43
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.81098619520465
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2CCCCC2)NC(=O)Nc3ccc(cc3)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCCCC1)NC(=O)Nc1ccc(cc1)F
InChI	1/C22H23FN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(21(28)27-12-2-1-3-13-27)14-16-4-6-17(15-24)7-5-16/h4-11,20H,1-3,12-14H2,(H2,25,26,29)/f/h25-26H
InChI_3D	1S/C22H23FN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(21(28)27-12-2-1-3-13-27)14-16-4-6-17(15-24)7-5-16/h4-11,20H,1-3,12-14H2,(H2,25,26,29)/t20-/m0/s1
AuxInfo	1/1/N:16,17,18,4,5,2,3,8,9,6,7,19,20,21,1,11,10,13,12,22,14,15,29,23,25,26,24,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7;s8d9;;;;s16;s16;s17;s18;s11;s14s21;t1;s14s19s20;s12s15;s15s22;d14;d15;s13;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:5.2052,6.0156,0;4.342,4.5156,0;3.4745,6.0181,0;3.4715,4.013,0;2.604,5.5155,0;-2.6315,4.375,0;-2.6315,6.11,0;-3.6367,4.375,0;-3.6367,6.11,0;4.3391,5.5156,0;2.5981,4.5104,0;-2.134,5.2425,0;-4.1444,5.2425,0;0,3.0104,0;-.634,4.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;.866,3.5104,0;6.0712,6.5156,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;-.866,3.5104,0;-1.134,3.5104,0;-5.1444,5.2424,0;4.7754,4.2662,0;3.4753,6.5181,0;3.473,3.513,0;2.1717,5.7668,0;-2.3808,3.9423,0;-2.3808,6.5426,0;-3.8854,3.9412,0;-3.8854,6.5437,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;
Duplicates	CHEMBL5187530;CHEMBL5188537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187530.sdf