CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197899_p0 (2540806)

Formula C₂₄H₃₁FN₄O₂

MW 426.53

InChIKey NCUKHCVLPLTPSB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

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 2.92

logP 4.069

PSA 57.7

MR 122.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.90712

PM7_Total_Energy_ev -5167.31639

PM7_Electronic_Energy_ev -47022.93736

PM7_Dipole_Debye 6.41806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 424.62

PM7_COSMO_Volue_cubic_ang 540.11

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.848378898128898

OPENEYE_Name 3-[(2,2-dimethyl-3~{H}-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea

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

Canonical_SMILES CN1CCC(CC1)N(C(=O)NCc1ccc2c(c1)CC(O2)(C)C)Cc1ccc(cn1)F

InChI 1/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)

AuxInfo 1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,8,7,10,11,18,9,12,19,31,25,27,26,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;s19;s19;;s8;s11;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:-5.1917,-1.0159,0;-6.0589,-1.5252,0;;-.8675,.4975,0;-6.0619,.4864,0;.8675,1.5027,0;-6.9292,-.0115,0;-5.1932,-.0101,0;-6.9277,-1.0185,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.8874,.2984,0;-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;-8.4782,-.5173,0;-9.2203,-1.1876,0;-9.7805,.6517,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.885,-1.331,0;1.7328,-.0038,0;-4.7575,-1.2639,0;-6.0582,-2.0252,0;0,-.5,0;-1.3001,.2469,0;-6.0624,.9864,0;1.3012,1.7514,0;-8.3208,.5477,0;-7.6847,.7554,0;-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;-8.8852,-1.5587,0;-9.5555,-.8166,0;-9.5913,-1.5228,0;-10.1145,.2796,0;-9.4465,1.0237,0;-10.1526,.9857,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0303,.7463,0;

Duplicates CHEMBL5197899_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p0.sdf

Formula	C₂₄H₃₁FN₄O₂
MW	426.53
InChIKey	NCUKHCVLPLTPSB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
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	2.92
logP	4.069
PSA	57.7
MR	122.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.90712
PM7_Total_Energy_ev	-5167.31639
PM7_Electronic_Energy_ev	-47022.93736
PM7_Dipole_Debye	6.41806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	424.62
PM7_COSMO_Volue_cubic_ang	540.11
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.848378898128898
OPENEYE_Name	3-[(2,2-dimethyl-3~{H}-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea
SMILES	c1cc2c(cc1CNC(=O)N(C3CCN(CC3)C)Cc4ccc(cn4)F)CC(O2)(C)C
Canonical_SMILES	CN1CCC(CC1)N(C(=O)NCc1ccc2c(c1)CC(O2)(C)C)Cc1ccc(cn1)F
InChI	1/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)
AuxInfo	1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,8,7,10,11,18,9,12,19,31,25,27,26,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;s19;s19;;s8;s11;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:-5.1917,-1.0159,0;-6.0589,-1.5252,0;;-.8675,.4975,0;-6.0619,.4864,0;.8675,1.5027,0;-6.9292,-.0115,0;-5.1932,-.0101,0;-6.9277,-1.0185,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.8874,.2984,0;-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;-8.4782,-.5173,0;-9.2203,-1.1876,0;-9.7805,.6517,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.885,-1.331,0;1.7328,-.0038,0;-4.7575,-1.2639,0;-6.0582,-2.0252,0;0,-.5,0;-1.3001,.2469,0;-6.0624,.9864,0;1.3012,1.7514,0;-8.3208,.5477,0;-7.6847,.7554,0;-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;-8.8852,-1.5587,0;-9.5555,-.8166,0;-9.5913,-1.5228,0;-10.1145,.2796,0;-9.4465,1.0237,0;-10.1526,.9857,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0303,.7463,0;
Duplicates	CHEMBL5197899_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p0.sdf