CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109673_s0_p7 (10411)

Formula C₂₂H₂₅FNO₂S

MW 386.5

InChIKey AJNQCCIFRZGSQR-NFPKYMPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.7694

PSA 66.82

MR 111.155

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.46869

PM7_Total_Energy_ev -4452.66249

PM7_Electronic_Energy_ev -34833.57299

PM7_Dipole_Debye 8.2099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.523

PM7_LUMO_Energy_ev -3.402

PM7_COSMO_Area_square_ang 398.17

PM7_COSMO_Volue_cubic_ang 462.17

PM7_Electron_Affinity_ev 3.402

PM7_Ionization_Energy_ev 11.523

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -7.4625

PM7_Electronigativity_ev 7.4625

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 6.8573951791651275

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

SMILES c1cc(ccc1C(=O)C2CC[NH+](CC2)CCC3C(=O)c4ccsc4CC3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](CC1)CC[C@H]1CCc2c(C1=O)ccs2

InChI 1/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2/p+1/fC22H25FNO2S/h24H/q+1

InChI_3D 1S/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2/p+1/t16-/m1/s1

AuxInfo 1/1/N:1,2,14,3,4,13,21,15,16,5,22,17,18,6,8,19,20,9,7,10,12,11,26,23,25,24,27/E:(1,2)(4,5)(8,9)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12s15s16;s19;s21;s17s18s22;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-1.2819,7.6286,0;-1.6915,8.5487,0;-2.0303,6.9548,0;.7807,-2.281,0;.0912,-4.1695,0;-2.9024,7.4582,0;-2.0342,5.9547,0;1.1236,-1.3417,0;-3.7764,6.9605,0;-3.7704,5.9548,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8993,5.4519,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1684,5.4543,0;2.1086,-1.169,0;-.2517,-5.1089,0;-2.693,8.4433,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.7928,7.5247,0;-1.4416,8.9817,0;-4.2686,6.8727,0;-3.9465,7.4307,0;-3.9405,5.4846,0;-4.2631,6.0396,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2203,5.0686,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL109673_s0_p7;CHEMBL544091_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p7.sdf

Formula	C₂₂H₂₅FNO₂S
MW	386.5
InChIKey	AJNQCCIFRZGSQR-NFPKYMPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.7694
PSA	66.82
MR	111.155
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.46869
PM7_Total_Energy_ev	-4452.66249
PM7_Electronic_Energy_ev	-34833.57299
PM7_Dipole_Debye	8.2099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.523
PM7_LUMO_Energy_ev	-3.402
PM7_COSMO_Area_square_ang	398.17
PM7_COSMO_Volue_cubic_ang	462.17
PM7_Electron_Affinity_ev	3.402
PM7_Ionization_Energy_ev	11.523
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-7.4625
PM7_Electronigativity_ev	7.4625
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	6.8573951791651275
OPENEYE_Name	(5~{R})-5-[2-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(ccc1C(=O)C2CC[NH+](CC2)CCC3C(=O)c4ccsc4CC3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](CC1)CC[C@H]1CCc2c(C1=O)ccs2
InChI	1/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2/p+1/fC22H25FNO2S/h24H/q+1
InChI_3D	1S/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2/p+1/t16-/m1/s1
AuxInfo	1/1/N:1,2,14,3,4,13,21,15,16,5,22,17,18,6,8,19,20,9,7,10,12,11,26,23,25,24,27/E:(1,2)(4,5)(8,9)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12s15s16;s19;s21;s17s18s22;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-1.2819,7.6286,0;-1.6915,8.5487,0;-2.0303,6.9548,0;.7807,-2.281,0;.0912,-4.1695,0;-2.9024,7.4582,0;-2.0342,5.9547,0;1.1236,-1.3417,0;-3.7764,6.9605,0;-3.7704,5.9548,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8993,5.4519,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1684,5.4543,0;2.1086,-1.169,0;-.2517,-5.1089,0;-2.693,8.4433,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.7928,7.5247,0;-1.4416,8.9817,0;-4.2686,6.8727,0;-3.9465,7.4307,0;-3.9405,5.4846,0;-4.2631,6.0396,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2203,5.0686,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL109673_s0_p7;CHEMBL544091_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p7.sdf