CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105390_p0 (5592)

Formula C₂₃H₂₃FN₂O₃

MW 394.45

InChIKey ZNNDRZJROWILKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.1842

PSA 46.72

MR 113.963

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.38608

PM7_Total_Energy_ev -4857.0923

PM7_Electronic_Energy_ev -39760.30592

PM7_Dipole_Debye 6.45991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 394.08

PM7_COSMO_Volue_cubic_ang 462.05

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.459333365055196

OPENEYE_Name 3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-5-fluoro-1~{H}-indole

SMILES c1cc2c(c(c1)OCCN3CC=C(CC3)c4c[nH]c5c4cc(cc5)F)OCCO2

Canonical_SMILES Fc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)CCOc1cccc2c1OCCO2

InChI 1/C23H23FN2O3/c24-17-4-5-20-18(14-17)19(15-25-20)16-6-8-26(9-7-16)10-11-27-21-2-1-3-22-23(21)29-13-12-28-22/h1-6,14-15,25H,7-13H2

InChI_3D 1S/C23H23FN2O3/c24-17-4-5-20-18(14-17)19(15-25-20)16-6-8-26(9-7-16)10-11-27-21-2-1-3-22-23(21)29-13-12-28-22/h1-6,14-15,25H,7-13H2

AuxInfo 1/0/N:1,4,3,5,2,15,18,17,19,22,23,20,21,6,7,16,14,8,9,10,13,11,12,29,24,25,28,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s6;d7s8;s2d8;s3;d11;d4s12;s5d6;;s9d15;s15;s16;s18;;s20;;s22;s7s10;s17s19s22;s11s20;s12s21;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:3.5211,-8.4701,0;.868,1.5138,0;2.5363,-8.267,0;4.1938,-7.7225,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2308,-7.309,0;2.9026,-6.5605,0;3.8817,-6.7719,0;;3.9815,-1.4687,0;3.0028,-1.2636,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;.9376,-6.1482,0;1.6094,-5.3998,0;3.9329,-4.1267,0;4.2419,-5.0777,0;2.6938,1.3169,0;3.6239,-3.1756,0;1.2486,-7.1067,0;2.5921,-5.6099,0;4.5508,-6.0288,0;-.8653,-.5013,0;3.6771,-8.9451,0;.868,2.0138,0;2.2018,-8.6387,0;4.6831,-7.8257,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;.4962,-6.383,0;.6295,-5.7545,0;1.1852,-5.1351,0;1.7969,-4.9362,0;3.4574,-4.2812,0;4.4084,-3.9722,0;4.7174,-4.9233,0;3.7663,-5.2322,0;2.8483,1.7924,0;

Duplicates CHEMBL105390_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p0.sdf

Formula	C₂₃H₂₃FN₂O₃
MW	394.45
InChIKey	ZNNDRZJROWILKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.1842
PSA	46.72
MR	113.963
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.38608
PM7_Total_Energy_ev	-4857.0923
PM7_Electronic_Energy_ev	-39760.30592
PM7_Dipole_Debye	6.45991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	394.08
PM7_COSMO_Volue_cubic_ang	462.05
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.459333365055196
OPENEYE_Name	3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-5-fluoro-1~{H}-indole
SMILES	c1cc2c(c(c1)OCCN3CC=C(CC3)c4c[nH]c5c4cc(cc5)F)OCCO2
Canonical_SMILES	Fc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)CCOc1cccc2c1OCCO2
InChI	1/C23H23FN2O3/c24-17-4-5-20-18(14-17)19(15-25-20)16-6-8-26(9-7-16)10-11-27-21-2-1-3-22-23(21)29-13-12-28-22/h1-6,14-15,25H,7-13H2
InChI_3D	1S/C23H23FN2O3/c24-17-4-5-20-18(14-17)19(15-25-20)16-6-8-26(9-7-16)10-11-27-21-2-1-3-22-23(21)29-13-12-28-22/h1-6,14-15,25H,7-13H2
AuxInfo	1/0/N:1,4,3,5,2,15,18,17,19,22,23,20,21,6,7,16,14,8,9,10,13,11,12,29,24,25,28,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s6;d7s8;s2d8;s3;d11;d4s12;s5d6;;s9d15;s15;s16;s18;;s20;;s22;s7s10;s17s19s22;s11s20;s12s21;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:3.5211,-8.4701,0;.868,1.5138,0;2.5363,-8.267,0;4.1938,-7.7225,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2308,-7.309,0;2.9026,-6.5605,0;3.8817,-6.7719,0;;3.9815,-1.4687,0;3.0028,-1.2636,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;.9376,-6.1482,0;1.6094,-5.3998,0;3.9329,-4.1267,0;4.2419,-5.0777,0;2.6938,1.3169,0;3.6239,-3.1756,0;1.2486,-7.1067,0;2.5921,-5.6099,0;4.5508,-6.0288,0;-.8653,-.5013,0;3.6771,-8.9451,0;.868,2.0138,0;2.2018,-8.6387,0;4.6831,-7.8257,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;.4962,-6.383,0;.6295,-5.7545,0;1.1852,-5.1351,0;1.7969,-4.9362,0;3.4574,-4.2812,0;4.4084,-3.9722,0;4.7174,-4.9233,0;3.7663,-5.2322,0;2.8483,1.7924,0;
Duplicates	CHEMBL105390_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p0.sdf