CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197478_s0 (2540351)

Formula C₂₄H₂₄FN₃O₄

MW 437.47

InChIKey VELCIJHTXAIRCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.7647

PSA 77.69

MR 118.279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.40213

PM7_Total_Energy_ev -5475.09908

PM7_Electronic_Energy_ev -45039.7301

PM7_Dipole_Debye 4.33745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 435.49

PM7_COSMO_Volue_cubic_ang 505.83

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 2.7337433447098975

OPENEYE_Name [2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-[(2~{R})-tetrahydrofuran-2-yl]methanone

SMILES c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CCCO5)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)[C@H]1CCCO1)C

InChI 1/C24H24FN3O4/c1-15-19(23(27-32-15)16-4-7-18(25)8-5-16)14-31-22-9-6-17-13-28(11-10-20(17)26-22)24(29)21-3-2-12-30-21/h4-9,21H,2-3,10-14H2,1H3

InChI_3D 1S/C24H24FN3O4/c1-15-19(23(27-32-15)16-4-7-18(25)8-5-16)14-31-22-9-6-17-13-28(11-10-20(17)26-22)24(29)21-3-2-12-30-21/h4-9,21H,2-3,10-14H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:23,18,19,1,2,3,4,5,6,17,20,21,16,24,13,7,8,10,9,12,22,14,11,15,32,26,25,27,28,30,31,29/E:(4,5)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;s18;s17;s18;s15s19;s13;s9;d11;s12d14;s15s16s20;d15;s13s25;s21s22;s14s24;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;/rC:4.6841,2.1742,0;2.989,2.5441,0;-.8766,-.498,0;4.8985,3.1563,0;3.2034,3.5262,0;;3.7305,1.8731,0;-1.7434,.0073,0;2.5997,.4948,0;4.1592,3.8373,0;3.5173,.8961,0;-1.7391,1.0162,0;2.7002,-.5,0;.0043,1.0087,0;-4.3458,-.494,0;-2.6098,-.492,0;-2.6098,1.5258,0;-6.8259,.1717,0;-5.9587,.6728,0;-3.4805,1.0162,0;-6.615,-.8057,0;-5.2125,.0048,0;1.9523,-1.1639,0;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-4.3443,-1.494,0;3.6766,-.7179,0;-5.6204,-.9133,0;.873,1.5041,0;4.3724,4.8143,0;5.0534,1.8371,0;2.5129,2.3915,0;-.8794,-.998,0;5.3753,3.3068,0;2.8326,3.8617,0;.4316,-.2524,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2876,1.9082,0;-7.0298,.6283,0;-7.3011,.0162,0;-5.5878,1.0082,0;-6.2531,1.077,0;-3.9727,.9284,0;-3.6534,1.4854,0;-7.1122,-.8585,0;-6.6155,-1.3057,0;-4.9195,.4099,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;

Duplicates CHEMBL5197478_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197478_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197478_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197478_s0.sdf

Formula	C₂₄H₂₄FN₃O₄
MW	437.47
InChIKey	VELCIJHTXAIRCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.7647
PSA	77.69
MR	118.279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.40213
PM7_Total_Energy_ev	-5475.09908
PM7_Electronic_Energy_ev	-45039.7301
PM7_Dipole_Debye	4.33745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	435.49
PM7_COSMO_Volue_cubic_ang	505.83
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	2.7337433447098975
OPENEYE_Name	[2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-[(2~{R})-tetrahydrofuran-2-yl]methanone
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CCCO5)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)[C@H]1CCCO1)C
InChI	1/C24H24FN3O4/c1-15-19(23(27-32-15)16-4-7-18(25)8-5-16)14-31-22-9-6-17-13-28(11-10-20(17)26-22)24(29)21-3-2-12-30-21/h4-9,21H,2-3,10-14H2,1H3
InChI_3D	1S/C24H24FN3O4/c1-15-19(23(27-32-15)16-4-7-18(25)8-5-16)14-31-22-9-6-17-13-28(11-10-20(17)26-22)24(29)21-3-2-12-30-21/h4-9,21H,2-3,10-14H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:23,18,19,1,2,3,4,5,6,17,20,21,16,24,13,7,8,10,9,12,22,14,11,15,32,26,25,27,28,30,31,29/E:(4,5)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;s18;s17;s18;s15s19;s13;s9;d11;s12d14;s15s16s20;d15;s13s25;s21s22;s14s24;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;/rC:4.6841,2.1742,0;2.989,2.5441,0;-.8766,-.498,0;4.8985,3.1563,0;3.2034,3.5262,0;;3.7305,1.8731,0;-1.7434,.0073,0;2.5997,.4948,0;4.1592,3.8373,0;3.5173,.8961,0;-1.7391,1.0162,0;2.7002,-.5,0;.0043,1.0087,0;-4.3458,-.494,0;-2.6098,-.492,0;-2.6098,1.5258,0;-6.8259,.1717,0;-5.9587,.6728,0;-3.4805,1.0162,0;-6.615,-.8057,0;-5.2125,.0048,0;1.9523,-1.1639,0;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-4.3443,-1.494,0;3.6766,-.7179,0;-5.6204,-.9133,0;.873,1.5041,0;4.3724,4.8143,0;5.0534,1.8371,0;2.5129,2.3915,0;-.8794,-.998,0;5.3753,3.3068,0;2.8326,3.8617,0;.4316,-.2524,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2876,1.9082,0;-7.0298,.6283,0;-7.3011,.0162,0;-5.5878,1.0082,0;-6.2531,1.077,0;-3.9727,.9284,0;-3.6534,1.4854,0;-7.1122,-.8585,0;-6.6155,-1.3057,0;-4.9195,.4099,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;
Duplicates	CHEMBL5197478_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197478_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197478_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197478_s0.sdf