CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198919_p0 (2541872)

Formula C₂₃H₂₉F₃N₄O₂

MW 450.51

InChIKey QSDLAVURJSELLX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 3.27

logP 4.3895

PSA 57.7

MR 119.296

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.08021

PM7_Total_Energy_ev -5948.50262

PM7_Electronic_Energy_ev -49307.28957

PM7_Dipole_Debye 4.9805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 448.39

PM7_COSMO_Volue_cubic_ang 544.58

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.9039574661810614

OPENEYE_Name 3-[[4-(3,3-difluoropropoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea

SMILES c1cc(ccc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)OCCC(F)F

Canonical_SMILES FC(CCOc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cn1)F)F

InChI 1/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)

AuxInfo 1/1/N:18,1,2,5,6,3,4,13,14,21,15,16,22,19,7,20,8,10,11,17,9,23,12,30,31,32,24,26,25,27,28,29/E:(2,3)(6,7)(8,9)(11,12)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s22;s10;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-6.0593,.4899,0;-5.1873,-1.0101,0;-6.9283,-.0153,0;-6.0564,-1.5153,0;;-.8675,.4975,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.9313,-1.0204,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.2648,5.187,0;-3.5916,4.0691,0;-2.9124,5.9557,0;-4.2393,4.8379,0;-2.6077,4.2476,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;-9.5308,-.5281,0;-8.6633,-1.0255,0;-10.3983,-.0306,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7958,-1.523,0;1.7328,-.0038,0;-9.9009,.8369,0;-10.8957,-.8981,0;-6.06,.9899,0;-4.7532,-1.2582,0;-7.3613,.2347,0;-6.0534,-2.0152,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8317,4.937,0;-1.9438,5.5703,0;-4.0239,3.8178,0;-3.4188,3.5999,0;-2.4794,6.2057,0;-3.0825,6.4259,0;-4.6738,5.0853,0;-4.5592,4.4536,0;-2.1152,4.1613,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-9.2821,-.0943,0;-9.7795,-.9618,0;-8.912,-1.4593,0;-8.4146,-.5918,0;-10.8321,.2181,0;-3.0303,.7463,0;

Duplicates CHEMBL5198919_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p0.sdf

Formula	C₂₃H₂₉F₃N₄O₂
MW	450.51
InChIKey	QSDLAVURJSELLX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	3.27
logP	4.3895
PSA	57.7
MR	119.296
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.08021
PM7_Total_Energy_ev	-5948.50262
PM7_Electronic_Energy_ev	-49307.28957
PM7_Dipole_Debye	4.9805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	448.39
PM7_COSMO_Volue_cubic_ang	544.58
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.9039574661810614
OPENEYE_Name	3-[[4-(3,3-difluoropropoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea
SMILES	c1cc(ccc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)OCCC(F)F
Canonical_SMILES	FC(CCOc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cn1)F)F
InChI	1/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)
AuxInfo	1/1/N:18,1,2,5,6,3,4,13,14,21,15,16,22,19,7,20,8,10,11,17,9,23,12,30,31,32,24,26,25,27,28,29/E:(2,3)(6,7)(8,9)(11,12)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s22;s10;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-6.0593,.4899,0;-5.1873,-1.0101,0;-6.9283,-.0153,0;-6.0564,-1.5153,0;;-.8675,.4975,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.9313,-1.0204,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.2648,5.187,0;-3.5916,4.0691,0;-2.9124,5.9557,0;-4.2393,4.8379,0;-2.6077,4.2476,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;-9.5308,-.5281,0;-8.6633,-1.0255,0;-10.3983,-.0306,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7958,-1.523,0;1.7328,-.0038,0;-9.9009,.8369,0;-10.8957,-.8981,0;-6.06,.9899,0;-4.7532,-1.2582,0;-7.3613,.2347,0;-6.0534,-2.0152,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8317,4.937,0;-1.9438,5.5703,0;-4.0239,3.8178,0;-3.4188,3.5999,0;-2.4794,6.2057,0;-3.0825,6.4259,0;-4.6738,5.0853,0;-4.5592,4.4536,0;-2.1152,4.1613,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-9.2821,-.0943,0;-9.7795,-.9618,0;-8.912,-1.4593,0;-8.4146,-.5918,0;-10.8321,.2181,0;-3.0303,.7463,0;
Duplicates	CHEMBL5198919_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p0.sdf