CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190097 (2532271)

Formula C₂₄H₁₉F₂N₅O₃

MW 463.45

InChIKey XOCLVVBZUKTGHF-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.9073

PSA 98.14

MR 120.149

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.70832

PM7_Total_Energy_ev -5950.79188

PM7_Electronic_Energy_ev -46308.33906

PM7_Dipole_Debye 3.68937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 467.99

PM7_COSMO_Volue_cubic_ang 519.87

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.8587900828892834

OPENEYE_Name ~{N}-[[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

SMILES c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc(c3)c4cnn(c4)C)F

Canonical_SMILES O=C(Nc1ccc(c(c1)F)Oc1ccnc(c1)c1cnn(c1)C)NC(=O)Cc1ccc(cc1)F

InChI 1/C24H19F2N5O3/c1-31-14-16(13-28-31)21-12-19(8-9-27-21)34-22-7-6-18(11-20(22)26)29-24(33)30-23(32)10-15-2-4-17(25)5-3-15/h2-9,11-14H,10H2,1H3,(H2,29,30,32,33)/f/h29-30H

InChI_3D 1S/C24H19F2N5O3/c1-31-14-16(13-28-31)21-12-19(8-9-27-21)34-22-7-6-18(11-20(22)26)29-24(33)30-23(32)10-15-2-4-17(25)5-3-15/h2-9,11-14H,10H2,1H3,(H2,29,30,32,33)

AuxInfo 1/1/N:23,1,2,5,6,3,4,7,10,24,8,9,11,12,14,13,18,15,17,19,20,16,21,22,33,34,25,26,28,29,27,30,31,32/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;d7;;;s11d12;s1d2;s3d8;s4;s7d9;s5d6;s8d16;s9s13;;;;s14s21;s10d20;d11;s12s23s26;s15s22;s21s22;d21;d22;s16s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s28;s29;/rC:-6.7397,-7.8546,0;-7.6006,-6.3482,0;-3.2507,-1.8698,0;-2.3846,-1.3698,0;-7.6124,-8.3533,0;-8.4733,-6.847,0;-.8675,.4975,0;-2.3875,-3.375,0;.8675,.4975,0;-.8675,1.5027,0;1.8438,2.9941,0;2.6492,1.5913,0;1.735,2.0001,0;-6.7382,-6.8545,0;-3.2565,-2.8698,0;-1.5155,-1.875,0;;-8.4837,-7.8521,0;-1.5126,-2.8801,0;.8675,1.5027,0;-5.0018,-5.8622,0;-4.1291,-4.366,0;4.3166,2.2253,0;-5.87,-6.3584,0;0,2.0104,0;2.8219,3.2039,0;3.3224,2.3329,0;-4.1247,-3.366,0;-4.9974,-4.8622,0;-4.1379,-6.366,0;-3.2653,-4.8698,0;0,-1,0;-9.3519,-8.3482,0;-.648,-3.3827,0;-6.3074,-8.1058,0;-7.5976,-5.8482,0;-3.6829,-1.6185,0;-2.3838,-.8698,0;-7.6131,-8.8533,0;-8.9045,-6.5938,0;-1.3001,.2469,0;-2.3904,-3.875,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4726,3.3292,0;2.7518,1.1019,0;4.3704,2.7224,0;4.2629,1.7282,0;4.8137,2.1716,0;-6.1181,-5.9242,0;-5.6219,-6.7925,0;-4.5566,-3.1141,0;-5.4293,-4.6103,0;

Duplicates CHEMBL5190097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190097.sdf

Formula	C₂₄H₁₉F₂N₅O₃
MW	463.45
InChIKey	XOCLVVBZUKTGHF-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.9073
PSA	98.14
MR	120.149
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.70832
PM7_Total_Energy_ev	-5950.79188
PM7_Electronic_Energy_ev	-46308.33906
PM7_Dipole_Debye	3.68937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	467.99
PM7_COSMO_Volue_cubic_ang	519.87
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.8587900828892834
OPENEYE_Name	~{N}-[[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILES	c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc(c3)c4cnn(c4)C)F
Canonical_SMILES	O=C(Nc1ccc(c(c1)F)Oc1ccnc(c1)c1cnn(c1)C)NC(=O)Cc1ccc(cc1)F
InChI	1/C24H19F2N5O3/c1-31-14-16(13-28-31)21-12-19(8-9-27-21)34-22-7-6-18(11-20(22)26)29-24(33)30-23(32)10-15-2-4-17(25)5-3-15/h2-9,11-14H,10H2,1H3,(H2,29,30,32,33)/f/h29-30H
InChI_3D	1S/C24H19F2N5O3/c1-31-14-16(13-28-31)21-12-19(8-9-27-21)34-22-7-6-18(11-20(22)26)29-24(33)30-23(32)10-15-2-4-17(25)5-3-15/h2-9,11-14H,10H2,1H3,(H2,29,30,32,33)
AuxInfo	1/1/N:23,1,2,5,6,3,4,7,10,24,8,9,11,12,14,13,18,15,17,19,20,16,21,22,33,34,25,26,28,29,27,30,31,32/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;d7;;;s11d12;s1d2;s3d8;s4;s7d9;s5d6;s8d16;s9s13;;;;s14s21;s10d20;d11;s12s23s26;s15s22;s21s22;d21;d22;s16s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s28;s29;/rC:-6.7397,-7.8546,0;-7.6006,-6.3482,0;-3.2507,-1.8698,0;-2.3846,-1.3698,0;-7.6124,-8.3533,0;-8.4733,-6.847,0;-.8675,.4975,0;-2.3875,-3.375,0;.8675,.4975,0;-.8675,1.5027,0;1.8438,2.9941,0;2.6492,1.5913,0;1.735,2.0001,0;-6.7382,-6.8545,0;-3.2565,-2.8698,0;-1.5155,-1.875,0;;-8.4837,-7.8521,0;-1.5126,-2.8801,0;.8675,1.5027,0;-5.0018,-5.8622,0;-4.1291,-4.366,0;4.3166,2.2253,0;-5.87,-6.3584,0;0,2.0104,0;2.8219,3.2039,0;3.3224,2.3329,0;-4.1247,-3.366,0;-4.9974,-4.8622,0;-4.1379,-6.366,0;-3.2653,-4.8698,0;0,-1,0;-9.3519,-8.3482,0;-.648,-3.3827,0;-6.3074,-8.1058,0;-7.5976,-5.8482,0;-3.6829,-1.6185,0;-2.3838,-.8698,0;-7.6131,-8.8533,0;-8.9045,-6.5938,0;-1.3001,.2469,0;-2.3904,-3.875,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4726,3.3292,0;2.7518,1.1019,0;4.3704,2.7224,0;4.2629,1.7282,0;4.8137,2.1716,0;-6.1181,-5.9242,0;-5.6219,-6.7925,0;-4.5566,-3.1141,0;-5.4293,-4.6103,0;
Duplicates	CHEMBL5190097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190097.sdf