CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193523 (2536030)

Formula C₂₄H₂₄FN₃O₃

MW 421.47

InChIKey BORXJKWROXINDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.3858

PSA 68.46

MR 117.194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.86461

PM7_Total_Energy_ev -5179.4979

PM7_Electronic_Energy_ev -42418.55972

PM7_Dipole_Debye 3.35712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 431.88

PM7_COSMO_Volue_cubic_ang 499.39

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.7045679068705777

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

SMILES c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CCC5)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)C1CCC1)C

InChI 1/C24H24FN3O3/c1-15-20(23(27-31-15)16-5-8-19(25)9-6-16)14-30-22-10-7-18-13-28(12-11-21(18)26-22)24(29)17-3-2-4-17/h5-10,17H,2-4,11-14H2,1H3

InChI_3D 1S/C24H24FN3O3/c1-15-20(23(27-31-15)16-5-8-19(25)9-6-16)14-30-22-10-7-18-13-28(12-11-21(18)26-22)24(29)17-3-2-4-17/h5-10,17H,2-4,11-14H2,1H3

AuxInfo 1/0/N:23,18,19,20,1,2,3,4,5,6,17,21,16,24,13,7,22,8,10,9,12,14,11,15,31,26,25,27,28,30,29/E:(3,4)(5,6)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;s18;s18;s17;s15s19s20;s13;s9;d11;s12d14;s15s16s21;d15;s13s25;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;-5.3429,-2.4954,0;-5.3443,-1.4954,0;-4.3429,-2.494,0;-3.4805,1.0162,0;-4.3443,-1.494,0;1.9523,-1.1639,0;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-5.2125,.0048,0;3.6766,-.7179,0;.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;-5.3421,-2.9954,0;-5.8429,-2.4962,0;-5.8443,-1.4962,0;-5.3451,-.9954,0;-3.8429,-2.4932,0;-4.3421,-2.994,0;-3.9727,.9284,0;-3.6534,1.4854,0;-3.8443,-1.4932,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;

Duplicates CHEMBL5193523

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193523.sdf

Formula	C₂₄H₂₄FN₃O₃
MW	421.47
InChIKey	BORXJKWROXINDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.3858
PSA	68.46
MR	117.194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.86461
PM7_Total_Energy_ev	-5179.4979
PM7_Electronic_Energy_ev	-42418.55972
PM7_Dipole_Debye	3.35712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	431.88
PM7_COSMO_Volue_cubic_ang	499.39
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.7045679068705777
OPENEYE_Name	cyclobutyl-[2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]methanone
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CCC5)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)C1CCC1)C
InChI	1/C24H24FN3O3/c1-15-20(23(27-31-15)16-5-8-19(25)9-6-16)14-30-22-10-7-18-13-28(12-11-21(18)26-22)24(29)17-3-2-4-17/h5-10,17H,2-4,11-14H2,1H3
InChI_3D	1S/C24H24FN3O3/c1-15-20(23(27-31-15)16-5-8-19(25)9-6-16)14-30-22-10-7-18-13-28(12-11-21(18)26-22)24(29)17-3-2-4-17/h5-10,17H,2-4,11-14H2,1H3
AuxInfo	1/0/N:23,18,19,20,1,2,3,4,5,6,17,21,16,24,13,7,22,8,10,9,12,14,11,15,31,26,25,27,28,30,29/E:(3,4)(5,6)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;s18;s18;s17;s15s19s20;s13;s9;d11;s12d14;s15s16s21;d15;s13s25;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;-5.3429,-2.4954,0;-5.3443,-1.4954,0;-4.3429,-2.494,0;-3.4805,1.0162,0;-4.3443,-1.494,0;1.9523,-1.1639,0;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-5.2125,.0048,0;3.6766,-.7179,0;.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;-5.3421,-2.9954,0;-5.8429,-2.4962,0;-5.8443,-1.4962,0;-5.3451,-.9954,0;-3.8429,-2.4932,0;-4.3421,-2.994,0;-3.9727,.9284,0;-3.6534,1.4854,0;-3.8443,-1.4932,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;
Duplicates	CHEMBL5193523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193523.sdf