CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191581_s0_p0 (2533920)

Formula C₂₅H₃₃FN₄O₂

MW 440.56

InChIKey RGJSRQYEJNNJLZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.315

PSA 57.7

MR 126.853

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.70326

PM7_Total_Energy_ev -5317.05395

PM7_Electronic_Energy_ev -49171.45446

PM7_Dipole_Debye 6.83684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 444.34

PM7_COSMO_Volue_cubic_ang 554.22

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 2.8726313802083334

OPENEYE_Name 1-[(5-fluoro-2-pyridyl)methyl]-3-[[(2~{R})-2-isopropyl-2,3-dihydrobenzofuran-5-yl]methyl]-1-(1-methyl-4-piperidyl)urea

SMILES c1cc2c(cc1CNC(=O)N(C3CCN(CC3)C)Cc4ccc(cn4)F)CC(O2)C(C)C

Canonical_SMILES CN1CCC(CC1)N(C(=O)NCc1ccc2c(c1)C[C@@H](O2)C(C)C)Cc1ccc(cn1)F

InChI 1/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/t24-/m1/s1

AuxInfo 1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,25,8,7,10,11,18,9,19,12,32,26,28,27,29,30,31/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;;;;s8;s11;s19s20s21;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-6.9369,1.9864,0;-7.8086,1.4849,0;;-.8675,.4975,0;-6.0621,.4868,0;.8675,1.5027,0;-6.924,-.0204,0;-6.0636,1.4874,0;-7.7983,.4792,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.1289,-1.0065,0;-2.9539,4.4349,0;-1.6204,3.3249,0;-2.3108,5.2075,0;-.9773,4.0975,0;-2.6054,3.4976,0;-8.1301,-1.1162,0;-9.479,-2.6138,0;-10.7418,-1.9773,0;-.6794,5.8112,0;-5.1991,1.9899,0;-1.735,2.0001,0;-9.7921,-1.6641,0;0,2.0104,0;-1.3192,5.0427,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.5436,-.198,0;1.7328,-.0038,0;-6.9376,2.4864,0;-8.2427,1.733,0;0,-.5,0;-1.3001,.2469,0;-5.6279,.2389,0;1.3012,1.7514,0;-7.1267,-1.5065,0;-6.6315,-1.0565,0;-3.3854,4.1824,0;-3.2771,4.8164,0;-1.1867,3.0762,0;-1.7905,2.8547,0;-2.7452,5.4549,0;-2.1435,5.6787,0;-.5443,4.3475,0;-.6552,3.7151,0;-3.0974,3.4084,0;-8.024,-1.6048,0;-9.9538,-2.7704,0;-9.0041,-2.4573,0;-9.3224,-3.0887,0;-10.8984,-1.5024,0;-10.5853,-2.4521,0;-11.2167,-2.1338,0;-1.0637,6.1311,0;-.2952,5.4914,0;-.3596,6.1955,0;-4.9478,1.5576,0;-5.4504,2.4222,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-9.9487,-1.1893,0;-4.336,2.9925,0;

Duplicates CHEMBL5191581_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p0.sdf

Formula	C₂₅H₃₃FN₄O₂
MW	440.56
InChIKey	RGJSRQYEJNNJLZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.315
PSA	57.7
MR	126.853
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.70326
PM7_Total_Energy_ev	-5317.05395
PM7_Electronic_Energy_ev	-49171.45446
PM7_Dipole_Debye	6.83684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	444.34
PM7_COSMO_Volue_cubic_ang	554.22
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	2.8726313802083334
OPENEYE_Name	1-[(5-fluoro-2-pyridyl)methyl]-3-[[(2~{R})-2-isopropyl-2,3-dihydrobenzofuran-5-yl]methyl]-1-(1-methyl-4-piperidyl)urea
SMILES	c1cc2c(cc1CNC(=O)N(C3CCN(CC3)C)Cc4ccc(cn4)F)CC(O2)C(C)C
Canonical_SMILES	CN1CCC(CC1)N(C(=O)NCc1ccc2c(c1)C[C@@H](O2)C(C)C)Cc1ccc(cn1)F
InChI	1/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/t24-/m1/s1
AuxInfo	1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,25,8,7,10,11,18,9,19,12,32,26,28,27,29,30,31/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;;;;s8;s11;s19s20s21;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-6.9369,1.9864,0;-7.8086,1.4849,0;;-.8675,.4975,0;-6.0621,.4868,0;.8675,1.5027,0;-6.924,-.0204,0;-6.0636,1.4874,0;-7.7983,.4792,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.1289,-1.0065,0;-2.9539,4.4349,0;-1.6204,3.3249,0;-2.3108,5.2075,0;-.9773,4.0975,0;-2.6054,3.4976,0;-8.1301,-1.1162,0;-9.479,-2.6138,0;-10.7418,-1.9773,0;-.6794,5.8112,0;-5.1991,1.9899,0;-1.735,2.0001,0;-9.7921,-1.6641,0;0,2.0104,0;-1.3192,5.0427,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.5436,-.198,0;1.7328,-.0038,0;-6.9376,2.4864,0;-8.2427,1.733,0;0,-.5,0;-1.3001,.2469,0;-5.6279,.2389,0;1.3012,1.7514,0;-7.1267,-1.5065,0;-6.6315,-1.0565,0;-3.3854,4.1824,0;-3.2771,4.8164,0;-1.1867,3.0762,0;-1.7905,2.8547,0;-2.7452,5.4549,0;-2.1435,5.6787,0;-.5443,4.3475,0;-.6552,3.7151,0;-3.0974,3.4084,0;-8.024,-1.6048,0;-9.9538,-2.7704,0;-9.0041,-2.4573,0;-9.3224,-3.0887,0;-10.8984,-1.5024,0;-10.5853,-2.4521,0;-11.2167,-2.1338,0;-1.0637,6.1311,0;-.2952,5.4914,0;-.3596,6.1955,0;-4.9478,1.5576,0;-5.4504,2.4222,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-9.9487,-1.1893,0;-4.336,2.9925,0;
Duplicates	CHEMBL5191581_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p0.sdf