CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188950_p0 (2530964)

Formula C₂₂H₂₅ClF₄N₄O₂

MW 488.92

InChIKey DBDQTSXMBHDFHP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

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 3.66

logP 4.95

PSA 57.7

MR 119.588

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.8296

PM7_Total_Energy_ev -6504.60229

PM7_Electronic_Energy_ev -52691.13984

PM7_Dipole_Debye 5.25791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 454.31

PM7_COSMO_Volue_cubic_ang 549.46

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 3.0776836992177645

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

SMILES c1cc(c(cc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)Cl)OCC(F)(F)F

Canonical_SMILES CN1CCC(CC1)N(C(=O)NCc1ccc(c(c1)Cl)OCC(F)(F)F)Cc1ccc(cn1)F

InChI 1/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)

AuxInfo 1/1/N:18,1,3,4,2,13,14,15,16,5,19,6,20,21,7,9,11,17,10,8,12,22,33,29,30,31,32,23,25,24,26,27,28/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;;;s13;s14;s13s14;;s7;s11;;s21;s6d11;s15s16s18;s12s19;s12s17s20;d12;s8s21;s9;s22;s22;s22;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-6.0614,.4861,0;-6.9282,-.0127,0;;-.8675,.4975,0;-5.1917,-1.0153,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.9267,-1.0179,0;.8675,.4975,0;-6.0584,-1.5243,0;-.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;-8.6587,-1.0154,0;-9.524,-.5141,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7934,-1.5166,0;1.7328,-.0038,0;-9.0228,.3512,0;-10.0253,-1.3794,0;-10.3893,-.0128,0;-6.0569,-2.5243,0;-6.0622,.9861,0;-7.3612,.2373,0;0,-.5,0;-1.3001,.2469,0;-4.7576,-1.2633,0;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;-8.9093,-1.448,0;-8.4081,-.5827,0;-3.0303,.7463,0;

Duplicates CHEMBL5188950_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p0.sdf

Formula	C₂₂H₂₅ClF₄N₄O₂
MW	488.92
InChIKey	DBDQTSXMBHDFHP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
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	3.66
logP	4.95
PSA	57.7
MR	119.588
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.8296
PM7_Total_Energy_ev	-6504.60229
PM7_Electronic_Energy_ev	-52691.13984
PM7_Dipole_Debye	5.25791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	454.31
PM7_COSMO_Volue_cubic_ang	549.46
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	3.0776836992177645
OPENEYE_Name	3-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea
SMILES	c1cc(c(cc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)Cl)OCC(F)(F)F
Canonical_SMILES	CN1CCC(CC1)N(C(=O)NCc1ccc(c(c1)Cl)OCC(F)(F)F)Cc1ccc(cn1)F
InChI	1/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)
AuxInfo	1/1/N:18,1,3,4,2,13,14,15,16,5,19,6,20,21,7,9,11,17,10,8,12,22,33,29,30,31,32,23,25,24,26,27,28/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;;;s13;s14;s13s14;;s7;s11;;s21;s6d11;s15s16s18;s12s19;s12s17s20;d12;s8s21;s9;s22;s22;s22;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-6.0614,.4861,0;-6.9282,-.0127,0;;-.8675,.4975,0;-5.1917,-1.0153,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.9267,-1.0179,0;.8675,.4975,0;-6.0584,-1.5243,0;-.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;-8.6587,-1.0154,0;-9.524,-.5141,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7934,-1.5166,0;1.7328,-.0038,0;-9.0228,.3512,0;-10.0253,-1.3794,0;-10.3893,-.0128,0;-6.0569,-2.5243,0;-6.0622,.9861,0;-7.3612,.2373,0;0,-.5,0;-1.3001,.2469,0;-4.7576,-1.2633,0;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;-8.9093,-1.448,0;-8.4081,-.5827,0;-3.0303,.7463,0;
Duplicates	CHEMBL5188950_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p0.sdf