CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105390_p7 (5593)

Formula C₂₃H₂₄FN₂O₃

MW 395.45

InChIKey ZNNDRZJROWILKJ-TWXKTFNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.3984

PSA 47.92

MR 114.925

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.2991

PM7_Total_Energy_ev -4865.07756

PM7_Electronic_Energy_ev -42485.04937

PM7_Dipole_Debye 10.94902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.283

PM7_LUMO_Energy_ev -3.312

PM7_COSMO_Area_square_ang 365.22

PM7_COSMO_Volue_cubic_ang 463.57

PM7_Electron_Affinity_ev 3.312

PM7_Ionization_Energy_ev 11.283

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -7.2975

PM7_Electronigativity_ev 7.2975

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 6.680906567557396

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

SMILES c1cc2c(c(c1)OCC[NH+]3CC=C(CC3)c4c[nH]c5c4cc(cc5)F)OCCO2

Canonical_SMILES Fc1ccc2c(c1)c(c[nH]2)C1=CC[N@@H+](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/p+1/fC23H24FN2O3/h26H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:7.5933,-7.6872,0;.868,1.5138,0;6.7092,-8.1664,0;7.6261,-6.682,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8584,-7.6305,0;5.8899,-6.6253,0;6.7749,-6.1562,0;;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;4.1215,-7.576,0;4.1531,-6.5707,0;5.1098,-4.1001,0;5.9588,-4.6284,0;2.6938,1.3169,0;3.6239,-3.1756,0;4.9769,-8.1087,0;5.04,-6.0984,0;6.8079,-5.1567,0;-.8653,-.5013,0;8.0186,-7.95,0;.868,2.0138,0;6.6929,-8.6661,0;8.0667,-6.4457,0;-.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;3.9352,-8.04,0;3.6322,-7.4734,0;3.6581,-6.6416,0;3.9978,-6.0955,0;4.8456,-4.5246,0;5.3739,-3.6756,0;6.223,-4.2039,0;5.6947,-5.0529,0;2.8483,1.7924,0;3.4357,-3.6388,0;

Duplicates CHEMBL105390_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p7.sdf

Formula	C₂₃H₂₄FN₂O₃
MW	395.45
InChIKey	ZNNDRZJROWILKJ-TWXKTFNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.3984
PSA	47.92
MR	114.925
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.2991
PM7_Total_Energy_ev	-4865.07756
PM7_Electronic_Energy_ev	-42485.04937
PM7_Dipole_Debye	10.94902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.283
PM7_LUMO_Energy_ev	-3.312
PM7_COSMO_Area_square_ang	365.22
PM7_COSMO_Volue_cubic_ang	463.57
PM7_Electron_Affinity_ev	3.312
PM7_Ionization_Energy_ev	11.283
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-7.2975
PM7_Electronigativity_ev	7.2975
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	6.680906567557396
OPENEYE_Name	3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-5-fluoro-1~{H}-indole
SMILES	c1cc2c(c(c1)OCC[NH+]3CC=C(CC3)c4c[nH]c5c4cc(cc5)F)OCCO2
Canonical_SMILES	Fc1ccc2c(c1)c(c[nH]2)C1=CC[N@@H+](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/p+1/fC23H24FN2O3/h26H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:7.5933,-7.6872,0;.868,1.5138,0;6.7092,-8.1664,0;7.6261,-6.682,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8584,-7.6305,0;5.8899,-6.6253,0;6.7749,-6.1562,0;;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;4.1215,-7.576,0;4.1531,-6.5707,0;5.1098,-4.1001,0;5.9588,-4.6284,0;2.6938,1.3169,0;3.6239,-3.1756,0;4.9769,-8.1087,0;5.04,-6.0984,0;6.8079,-5.1567,0;-.8653,-.5013,0;8.0186,-7.95,0;.868,2.0138,0;6.6929,-8.6661,0;8.0667,-6.4457,0;-.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;3.9352,-8.04,0;3.6322,-7.4734,0;3.6581,-6.6416,0;3.9978,-6.0955,0;4.8456,-4.5246,0;5.3739,-3.6756,0;6.223,-4.2039,0;5.6947,-5.0529,0;2.8483,1.7924,0;3.4357,-3.6388,0;
Duplicates	CHEMBL105390_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105390_p7.sdf