CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198741_p0 (2541667)

Formula C₂₄H₃₂F₂N₄O₂

MW 446.54

InChIKey SPSABLVMLIYTTE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 6

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 3.32

logP 4.484

PSA 57.7

MR 124.052

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.55926

PM7_Total_Energy_ev -5646.05166

PM7_Electronic_Energy_ev -48806.45022

PM7_Dipole_Debye 7.2075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 461.87

PM7_COSMO_Volue_cubic_ang 556.29

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.887134620376379

OPENEYE_Name 3-[[4-(4-fluorobutoxy)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)OCCCCF

Canonical_SMILES FCCCCOc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cn1)F

InChI 1/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)

AuxInfo 1/1/N:18,22,21,1,2,5,6,3,4,13,14,24,15,16,23,19,7,20,8,10,11,17,9,12,32,31,25,27,26,28,29,30/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s22;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s23;s10;s24;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;s23;s24;s24;s27;/rC:-6.0578,.4874,0;-6.9297,1.9873,0;-6.9268,-.0178,0;-7.7987,1.4822,0;;-.8675,.4975,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9539,4.4349,0;-1.6204,3.3249,0;-2.3108,5.2075,0;-.9773,4.0975,0;-2.6054,3.4976,0;-.6794,5.8112,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6604,-2.0255,0;-8.6574,-3.0255,0;-8.6633,-1.0255,0;-8.6545,-4.0255,0;0,2.0104,0;-1.3192,5.0427,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-8.6515,-5.0255,0;-5.6237,.2393,0;-6.9305,2.4873,0;-6.9239,-.5178,0;-8.2318,1.7322,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;-1.0637,6.1311,0;-.2952,5.4914,0;-.3596,6.1955,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-9.1604,-2.027,0;-8.1604,-2.024,0;-8.1574,-3.024,0;-9.1574,-3.027,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-9.1545,-4.027,0;-8.1545,-4.024,0;-4.336,2.9925,0;

Duplicates CHEMBL5198741_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p0.sdf

Formula	C₂₄H₃₂F₂N₄O₂
MW	446.54
InChIKey	SPSABLVMLIYTTE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	6
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	3.32
logP	4.484
PSA	57.7
MR	124.052
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.55926
PM7_Total_Energy_ev	-5646.05166
PM7_Electronic_Energy_ev	-48806.45022
PM7_Dipole_Debye	7.2075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	461.87
PM7_COSMO_Volue_cubic_ang	556.29
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.887134620376379
OPENEYE_Name	3-[[4-(4-fluorobutoxy)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)OCCCCF
Canonical_SMILES	FCCCCOc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cn1)F
InChI	1/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)
AuxInfo	1/1/N:18,22,21,1,2,5,6,3,4,13,14,24,15,16,23,19,7,20,8,10,11,17,9,12,32,31,25,27,26,28,29,30/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s22;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s23;s10;s24;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;s23;s24;s24;s27;/rC:-6.0578,.4874,0;-6.9297,1.9873,0;-6.9268,-.0178,0;-7.7987,1.4822,0;;-.8675,.4975,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9539,4.4349,0;-1.6204,3.3249,0;-2.3108,5.2075,0;-.9773,4.0975,0;-2.6054,3.4976,0;-.6794,5.8112,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6604,-2.0255,0;-8.6574,-3.0255,0;-8.6633,-1.0255,0;-8.6545,-4.0255,0;0,2.0104,0;-1.3192,5.0427,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-8.6515,-5.0255,0;-5.6237,.2393,0;-6.9305,2.4873,0;-6.9239,-.5178,0;-8.2318,1.7322,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;-1.0637,6.1311,0;-.2952,5.4914,0;-.3596,6.1955,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-9.1604,-2.027,0;-8.1604,-2.024,0;-8.1574,-3.024,0;-9.1574,-3.027,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-9.1545,-4.027,0;-8.1545,-4.024,0;-4.336,2.9925,0;
Duplicates	CHEMBL5198741_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p0.sdf