CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110948_s0_p7 (11856)

Formula C₂₂H₂₄FN₂O₂S

MW 399.5

InChIKey YXDUNIOKKMVMKO-NLTIPTDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.1953

PSA 75.78

MR 113.493

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.82286

PM7_Total_Energy_ev -4623.84295

PM7_Electronic_Energy_ev -37631.42291

PM7_Dipole_Debye 13.03713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.819

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 395.27

PM7_COSMO_Volue_cubic_ang 465.47

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.819

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 7.284514774114774

OPENEYE_Name (5~{S})-5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one

SMILES c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCC4C(=O)c5ccsc5CC4)F

Canonical_SMILES Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](CC1)CC[C@@H]1CCc2c(C1=O)ccs2

InChI 1/C22H23FN2O2S/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20/h2-3,8,12-15H,1,4-7,9-11H2/p+1/fC22H24FN2O2S/h25H/q+1

InChI_3D 1S/C22H23FN2O2S/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20/h2-3,8,12-15H,1,4-7,9-11H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,2,1,13,15,16,21,3,17,18,22,5,4,19,20,9,6,7,8,11,10,12,27,23,24,25,26,28/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;s2d4;s6;d7;s7;s11;s13;;;s15;s16;s10s15s16;s12s14;s20;s21;d10;s17s18s22;d12;s8s23;s9;s5s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s24;/rC:.868,-.4979,0;;9.0194,-7.1125,0;.868,1.5137,0;9.5818,-7.9481,0;1.736,-.0013,0;8.0511,-7.3892,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;8.0148,-8.3955,0;7.2015,-6.8617,0;7.1291,-8.872,0;6.28,-8.3331,0;3.1957,-2.9763,0;4.1166,-1.5058,0;4.0476,-3.5098,0;4.9685,-2.0394,0;3.2345,-1.977,0;6.3161,-7.3279,0;5.7803,-5.662,0;5.4741,-4.71,0;3.2858,.5022,0;4.9383,-3.0441,0;7.2369,-5.8623,0;2.6938,1.3168,0;-.8675,1.5033,0;8.9608,-8.7408,0;.8677,-.9979,0;-.4327,-.2506,0;9.1909,-6.6428,0;.868,2.0137,0;10.0814,-7.9661,0;6.7935,-9.2425,0;7.4373,-9.2657,0;5.7912,-8.2277,0;6.0904,-8.7957,0;2.7069,-2.8709,0;3.0075,-3.4395,0;4.4512,-1.1343,0;3.8084,-1.1121,0;3.7119,-3.8804,0;4.3535,-3.9053,0;5.4579,-2.1419,0;5.1554,-1.5756,0;2.7392,-2.0456,0;5.8209,-7.3965,0;6.2563,-5.5089,0;5.3043,-5.8151,0;5.9501,-4.5569,0;4.9982,-4.8631,0;5.4334,-2.974,0;

Duplicates CHEMBL110948_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110948_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110948_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110948_s0_p7.sdf

Formula	C₂₂H₂₄FN₂O₂S
MW	399.5
InChIKey	YXDUNIOKKMVMKO-NLTIPTDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.1953
PSA	75.78
MR	113.493
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.82286
PM7_Total_Energy_ev	-4623.84295
PM7_Electronic_Energy_ev	-37631.42291
PM7_Dipole_Debye	13.03713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.819
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	395.27
PM7_COSMO_Volue_cubic_ang	465.47
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.819
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	7.284514774114774
OPENEYE_Name	(5~{S})-5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCC4C(=O)c5ccsc5CC4)F
Canonical_SMILES	Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](CC1)CC[C@@H]1CCc2c(C1=O)ccs2
InChI	1/C22H23FN2O2S/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20/h2-3,8,12-15H,1,4-7,9-11H2/p+1/fC22H24FN2O2S/h25H/q+1
InChI_3D	1S/C22H23FN2O2S/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20/h2-3,8,12-15H,1,4-7,9-11H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,2,1,13,15,16,21,3,17,18,22,5,4,19,20,9,6,7,8,11,10,12,27,23,24,25,26,28/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;s2d4;s6;d7;s7;s11;s13;;;s15;s16;s10s15s16;s12s14;s20;s21;d10;s17s18s22;d12;s8s23;s9;s5s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s24;/rC:.868,-.4979,0;;9.0194,-7.1125,0;.868,1.5137,0;9.5818,-7.9481,0;1.736,-.0013,0;8.0511,-7.3892,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;8.0148,-8.3955,0;7.2015,-6.8617,0;7.1291,-8.872,0;6.28,-8.3331,0;3.1957,-2.9763,0;4.1166,-1.5058,0;4.0476,-3.5098,0;4.9685,-2.0394,0;3.2345,-1.977,0;6.3161,-7.3279,0;5.7803,-5.662,0;5.4741,-4.71,0;3.2858,.5022,0;4.9383,-3.0441,0;7.2369,-5.8623,0;2.6938,1.3168,0;-.8675,1.5033,0;8.9608,-8.7408,0;.8677,-.9979,0;-.4327,-.2506,0;9.1909,-6.6428,0;.868,2.0137,0;10.0814,-7.9661,0;6.7935,-9.2425,0;7.4373,-9.2657,0;5.7912,-8.2277,0;6.0904,-8.7957,0;2.7069,-2.8709,0;3.0075,-3.4395,0;4.4512,-1.1343,0;3.8084,-1.1121,0;3.7119,-3.8804,0;4.3535,-3.9053,0;5.4579,-2.1419,0;5.1554,-1.5756,0;2.7392,-2.0456,0;5.8209,-7.3965,0;6.2563,-5.5089,0;5.3043,-5.8151,0;5.9501,-4.5569,0;4.9982,-4.8631,0;5.4334,-2.974,0;
Duplicates	CHEMBL110948_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110948_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110948_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110948_s0_p7.sdf