CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191323 (2533633)

Formula C₂₆H₂₄F₃N₅O₃

MW 511.51

InChIKey ULAOQOFMZICMAA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

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 1

XLogP3 0

XLogP 3

logP 4.0225

PSA 91.04

MR 129.123

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.02116

PM7_Total_Energy_ev -6729.59735

PM7_Electronic_Energy_ev -60683.80943

PM7_Dipole_Debye 2.12034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 467.99

PM7_COSMO_Volue_cubic_ang 593.98

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.258368094272681

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

SMILES c1cc(c(nc1)C(F)(F)F)CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1cccnc1C(F)(F)F)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C26H24F3N5O3/c1-37-17-22-21(25(36)31-13-20-5-4-11-30-24(20)26(27,28)29)16-34(32-22)15-19-9-7-18(8-10-19)14-33-12-3-2-6-23(33)35/h2-12,16H,13-15,17H2,1H3,(H,31,36)/f/h31H

InChI_3D 1S/C26H24F3N5O3/c1-37-17-22-21(25(36)31-13-20-5-4-11-30-24(20)26(27,28)29)16-34(32-22)15-19-9-7-18(8-10-19)14-33-12-3-2-6-23(33)35/h2-12,16H,13-15,17H2,1H3,(H,31,36)

AuxInfo 1/1/N:21,15,17,1,2,16,5,6,3,4,7,18,24,23,22,8,25,11,10,12,9,13,19,14,20,26,35,36,37,27,31,28,30,29,32,33,34/E:(7,8)(9,10)(27,28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s3d4;s5d6;s2;s9;d12;;d15;s15;d17;s16;s9;;s10;s11;s12;s13;s14;d7s14;d13;s8s22s28;s18s19s23;s20s24;d19;d20;s21s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:-.8675,.4975,0;;7.8682,-4.0217,0;6.2821,-4.725,0;8.2756,-4.9407,0;6.6895,-5.6439,0;-.8675,1.5027,0;5.0837,-1.8795,0;4.9791,-.8835,0;6.8735,-3.9186,0;7.6884,-5.7564,0;.8675,.4975,0;5.8937,-.4793,0;.8675,1.5027,0;9.3139,-9.4226,0;8.3192,-9.3194,0;9.9053,-8.6162,0;9.4978,-7.6973,0;7.9118,-8.4005,0;4.1138,-.3822,0;6.5167,2.4553,0;6.4681,-3.0044,0;8.0937,-6.6706,0;2.3818,-.3797,0;6.1014,.4989,0;1.735,2.0001,0;0,2.0104,0;6.5656,-1.2205,0;6.0628,-2.0902,0;8.499,-7.5848,0;3.2471,-.881,0;6.9171,-8.2974,0;4.1153,.6178,0;6.309,1.4771,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.3001,.2469,0;0,-.5,0;8.1621,-3.6173,0;5.785,-4.6712,0;8.7729,-4.9922,0;6.3938,-6.0471,0;-1.3012,1.7514,0;4.7116,-2.2136,0;9.5166,-9.8797,0;8.0253,-9.7239,0;10.4024,-8.6699,0;9.7935,-7.2941,0;6.0276,2.5592,0;7.0058,2.3515,0;6.6205,2.9444,0;6.0111,-3.2071,0;6.9252,-2.8017,0;8.5508,-6.4679,0;7.6366,-6.8733,0;2.6324,.053,0;2.1311,-.8123,0;5.6123,.6027,0;6.5905,.3951,0;3.2463,-1.381,0;

Duplicates CHEMBL5191323

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191323.sdf

Formula	C₂₆H₂₄F₃N₅O₃
MW	511.51
InChIKey	ULAOQOFMZICMAA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
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	1
XLogP3	0
XLogP	3
logP	4.0225
PSA	91.04
MR	129.123
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.02116
PM7_Total_Energy_ev	-6729.59735
PM7_Electronic_Energy_ev	-60683.80943
PM7_Dipole_Debye	2.12034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	467.99
PM7_COSMO_Volue_cubic_ang	593.98
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.258368094272681
OPENEYE_Name	3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]-~{N}-[[2-(trifluoromethyl)-3-pyridyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(c(nc1)C(F)(F)F)CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1cccnc1C(F)(F)F)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C26H24F3N5O3/c1-37-17-22-21(25(36)31-13-20-5-4-11-30-24(20)26(27,28)29)16-34(32-22)15-19-9-7-18(8-10-19)14-33-12-3-2-6-23(33)35/h2-12,16H,13-15,17H2,1H3,(H,31,36)/f/h31H
InChI_3D	1S/C26H24F3N5O3/c1-37-17-22-21(25(36)31-13-20-5-4-11-30-24(20)26(27,28)29)16-34(32-22)15-19-9-7-18(8-10-19)14-33-12-3-2-6-23(33)35/h2-12,16H,13-15,17H2,1H3,(H,31,36)
AuxInfo	1/1/N:21,15,17,1,2,16,5,6,3,4,7,18,24,23,22,8,25,11,10,12,9,13,19,14,20,26,35,36,37,27,31,28,30,29,32,33,34/E:(7,8)(9,10)(27,28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s3d4;s5d6;s2;s9;d12;;d15;s15;d17;s16;s9;;s10;s11;s12;s13;s14;d7s14;d13;s8s22s28;s18s19s23;s20s24;d19;d20;s21s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:-.8675,.4975,0;;7.8682,-4.0217,0;6.2821,-4.725,0;8.2756,-4.9407,0;6.6895,-5.6439,0;-.8675,1.5027,0;5.0837,-1.8795,0;4.9791,-.8835,0;6.8735,-3.9186,0;7.6884,-5.7564,0;.8675,.4975,0;5.8937,-.4793,0;.8675,1.5027,0;9.3139,-9.4226,0;8.3192,-9.3194,0;9.9053,-8.6162,0;9.4978,-7.6973,0;7.9118,-8.4005,0;4.1138,-.3822,0;6.5167,2.4553,0;6.4681,-3.0044,0;8.0937,-6.6706,0;2.3818,-.3797,0;6.1014,.4989,0;1.735,2.0001,0;0,2.0104,0;6.5656,-1.2205,0;6.0628,-2.0902,0;8.499,-7.5848,0;3.2471,-.881,0;6.9171,-8.2974,0;4.1153,.6178,0;6.309,1.4771,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.3001,.2469,0;0,-.5,0;8.1621,-3.6173,0;5.785,-4.6712,0;8.7729,-4.9922,0;6.3938,-6.0471,0;-1.3012,1.7514,0;4.7116,-2.2136,0;9.5166,-9.8797,0;8.0253,-9.7239,0;10.4024,-8.6699,0;9.7935,-7.2941,0;6.0276,2.5592,0;7.0058,2.3515,0;6.6205,2.9444,0;6.0111,-3.2071,0;6.9252,-2.8017,0;8.5508,-6.4679,0;7.6366,-6.8733,0;2.6324,.053,0;2.1311,-.8123,0;5.6123,.6027,0;6.5905,.3951,0;3.2463,-1.381,0;
Duplicates	CHEMBL5191323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191323.sdf