CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105235_p0 (5428)

Formula C₂₃H₂₅FN₂O₃

MW 396.46

InChIKey UJVVBYUIHZWWFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.5985

PSA 43.7

MR 114.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.56247

PM7_Total_Energy_ev -4885.16999

PM7_Electronic_Energy_ev -39699.38789

PM7_Dipole_Debye 5.14881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 411.53

PM7_COSMO_Volue_cubic_ang 476.7

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.6461528415961304

OPENEYE_Name [5-fluoro-2-methyl-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2c3cc(ccc3n(c2C)CCN4CCOCC4)F)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1c(C)n(c2c1cc(F)cc2)CCN1CCOCC1

InChI 1/C23H25FN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-15-18(24)5-8-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3

InChI_3D 1S/C23H25FN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-15-18(24)5-8-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,6,4,5,3,23,22,16,17,18,19,7,14,9,13,12,8,11,10,15,29,25,24,26,28,27/E:(3,4)(6,7)(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;d10;s9s10;;;s16;s17;s14;;;s22;s11s14s22;s16s17s23;d15;s18s19;s12s21;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:1.5878,-2.5092,0;2.8771,-3.6702,0;.868,1.5138,0;.9151,-3.2562,0;2.2044,-4.4172,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.22,-4.2139,0;;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;.8598,-5.9081,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;.5509,-4.9571,0;-.8653,-.5013,0;1.434,-2.0334,0;3.3663,-3.7735,0;.868,2.0138,0;.4264,-3.1507,0;2.3603,-4.8922,0;-.4337,1.2545,0;.8677,-.9978,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.3354,-5.7536,0;.3843,-6.0626,0;1.0143,-6.3837,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL105235_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105235_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105235_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105235_p0.sdf

Formula	C₂₃H₂₅FN₂O₃
MW	396.46
InChIKey	UJVVBYUIHZWWFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.5985
PSA	43.7
MR	114.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.56247
PM7_Total_Energy_ev	-4885.16999
PM7_Electronic_Energy_ev	-39699.38789
PM7_Dipole_Debye	5.14881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	411.53
PM7_COSMO_Volue_cubic_ang	476.7
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.6461528415961304
OPENEYE_Name	[5-fluoro-2-methyl-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2c3cc(ccc3n(c2C)CCN4CCOCC4)F)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1c(C)n(c2c1cc(F)cc2)CCN1CCOCC1
InChI	1/C23H25FN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-15-18(24)5-8-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
InChI_3D	1S/C23H25FN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-15-18(24)5-8-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,6,4,5,3,23,22,16,17,18,19,7,14,9,13,12,8,11,10,15,29,25,24,26,28,27/E:(3,4)(6,7)(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;d10;s9s10;;;s16;s17;s14;;;s22;s11s14s22;s16s17s23;d15;s18s19;s12s21;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:1.5878,-2.5092,0;2.8771,-3.6702,0;.868,1.5138,0;.9151,-3.2562,0;2.2044,-4.4172,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.22,-4.2139,0;;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;.8598,-5.9081,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;.5509,-4.9571,0;-.8653,-.5013,0;1.434,-2.0334,0;3.3663,-3.7735,0;.868,2.0138,0;.4264,-3.1507,0;2.3603,-4.8922,0;-.4337,1.2545,0;.8677,-.9978,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.3354,-5.7536,0;.3843,-6.0626,0;1.0143,-6.3837,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL105235_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105235_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105235_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105235_p0.sdf