CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195706 (2538436)

Formula C₂₅H₂₃F₂N₅O₃

MW 479.49

InChIKey LBBWYBIVLDSOSM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.2819

PSA 91.04

MR 124.037

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.26132

PM7_Total_Energy_ev -6126.97151

PM7_Electronic_Energy_ev -52683.67497

PM7_Dipole_Debye 2.97202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 459.97

PM7_COSMO_Volue_cubic_ang 576.18

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 3.3508972868217053

OPENEYE_Name ~{N}-[(3,5-difluoro-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(cc(cn3)F)F)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1ncc(cc1F)F)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C25H23F2N5O3/c1-35-16-23-20(25(34)29-12-22-21(27)10-19(26)11-28-22)15-32(30-23)14-18-7-5-17(6-8-18)13-31-9-3-2-4-24(31)33/h2-11,15H,12-14,16H2,1H3,(H,29,34)/f/h29H

InChI_3D 1S/C25H23F2N5O3/c1-35-16-23-20(25(34)29-12-22-21(27)10-19(26)11-28-22)15-32(30-23)14-18-7-5-17(6-8-18)13-31-9-3-2-4-24(31)33/h2-11,15H,12-14,16H2,1H3,(H,29,34)

AuxInfo 1/1/N:21,15,17,16,3,4,1,2,18,5,6,24,23,22,7,25,10,9,11,8,12,14,13,19,20,34,35,26,30,27,29,28,31,32,33/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d7;s1d2;s3d4;d5s6;s5;s8;d12;;d15;s15;d17;s16;s8;;s9;s10;s14;s13;d6s14;d13;s7s22s27;s18s19s23;s20s24;d19;d20;s21s25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:6.3758,7.1206,0;4.7928,7.8308,0;6.7873,8.0377,0;5.2043,8.7479,0;;-.8675,1.5027,0;3.5819,4.9906,0;3.4729,3.995,0;5.3806,7.0218,0;6.2036,8.856,0;-.8675,.4975,0;.8675,.4975,0;4.3858,3.5868,0;.8675,1.5027,0;7.8452,12.515,0;6.8501,12.4162,0;8.4331,11.706,0;8.0216,10.7889,0;6.4386,11.4991,0;2.6054,3.4976,0;4.9958,.6495,0;4.9713,6.1094,0;6.6129,9.7684,0;1.735,2.0001,0;4.5891,2.6077,0;0,2.0104,0;5.0609,4.3251,0;4.5619,5.197,0;7.0223,10.6808,0;2.6025,2.4976,0;5.4435,11.4003,0;1.7409,4.0001,0;4.7924,1.6286,0;-1.7328,-.0038,0;1.7328,-.0038,0;6.6679,6.7148,0;4.2955,7.7792,0;7.2848,8.0871,0;4.9103,9.1524,0;0,-.5,0;-1.3012,1.7514,0;3.2113,5.3263,0;8.0499,12.9712,0;6.558,12.822,0;8.9304,11.7576,0;8.3155,10.3844,0;4.5062,.5478,0;5.4853,.7512,0;5.0974,.1599,0;4.5151,6.3141,0;5.4275,5.9047,0;7.0691,9.5637,0;6.1567,9.9731,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0995,2.506,0;5.0786,2.7094,0;3.0348,2.2463,0;

Duplicates CHEMBL5195706

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195706.sdf

Formula	C₂₅H₂₃F₂N₅O₃
MW	479.49
InChIKey	LBBWYBIVLDSOSM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.2819
PSA	91.04
MR	124.037
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.26132
PM7_Total_Energy_ev	-6126.97151
PM7_Electronic_Energy_ev	-52683.67497
PM7_Dipole_Debye	2.97202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	459.97
PM7_COSMO_Volue_cubic_ang	576.18
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	3.3508972868217053
OPENEYE_Name	~{N}-[(3,5-difluoro-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(cc(cn3)F)F)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1ncc(cc1F)F)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C25H23F2N5O3/c1-35-16-23-20(25(34)29-12-22-21(27)10-19(26)11-28-22)15-32(30-23)14-18-7-5-17(6-8-18)13-31-9-3-2-4-24(31)33/h2-11,15H,12-14,16H2,1H3,(H,29,34)/f/h29H
InChI_3D	1S/C25H23F2N5O3/c1-35-16-23-20(25(34)29-12-22-21(27)10-19(26)11-28-22)15-32(30-23)14-18-7-5-17(6-8-18)13-31-9-3-2-4-24(31)33/h2-11,15H,12-14,16H2,1H3,(H,29,34)
AuxInfo	1/1/N:21,15,17,16,3,4,1,2,18,5,6,24,23,22,7,25,10,9,11,8,12,14,13,19,20,34,35,26,30,27,29,28,31,32,33/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d7;s1d2;s3d4;d5s6;s5;s8;d12;;d15;s15;d17;s16;s8;;s9;s10;s14;s13;d6s14;d13;s7s22s27;s18s19s23;s20s24;d19;d20;s21s25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:6.3758,7.1206,0;4.7928,7.8308,0;6.7873,8.0377,0;5.2043,8.7479,0;;-.8675,1.5027,0;3.5819,4.9906,0;3.4729,3.995,0;5.3806,7.0218,0;6.2036,8.856,0;-.8675,.4975,0;.8675,.4975,0;4.3858,3.5868,0;.8675,1.5027,0;7.8452,12.515,0;6.8501,12.4162,0;8.4331,11.706,0;8.0216,10.7889,0;6.4386,11.4991,0;2.6054,3.4976,0;4.9958,.6495,0;4.9713,6.1094,0;6.6129,9.7684,0;1.735,2.0001,0;4.5891,2.6077,0;0,2.0104,0;5.0609,4.3251,0;4.5619,5.197,0;7.0223,10.6808,0;2.6025,2.4976,0;5.4435,11.4003,0;1.7409,4.0001,0;4.7924,1.6286,0;-1.7328,-.0038,0;1.7328,-.0038,0;6.6679,6.7148,0;4.2955,7.7792,0;7.2848,8.0871,0;4.9103,9.1524,0;0,-.5,0;-1.3012,1.7514,0;3.2113,5.3263,0;8.0499,12.9712,0;6.558,12.822,0;8.9304,11.7576,0;8.3155,10.3844,0;4.5062,.5478,0;5.4853,.7512,0;5.0974,.1599,0;4.5151,6.3141,0;5.4275,5.9047,0;7.0691,9.5637,0;6.1567,9.9731,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0995,2.506,0;5.0786,2.7094,0;3.0348,2.2463,0;
Duplicates	CHEMBL5195706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195706.sdf