CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111352_s0_p7 (12356)

Formula C₂₂H₂₄FN₂O₂S

MW 399.5

InChIKey XHPINUDVJRMCQH-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 99.43946

PM7_Total_Energy_ev -4623.90437

PM7_Electronic_Energy_ev -37596.89582

PM7_Dipole_Debye 12.75359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.573

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 395.37

PM7_COSMO_Volue_cubic_ang 463.81

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 11.573

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -7.6815

PM7_Electronigativity_ev 7.6815

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 7.581323686239239

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

SMILES c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCC4C(=O)c5c(ccs5)CC4)F

Canonical_SMILES Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](CC1)CC[C@@H]1CCc2c(C1=O)scc2

InChI 1/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2/p+1/fC22H24FN2O2S/h25H/q+1

InChI_3D 1S/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,13,2,1,15,16,21,3,17,18,22,5,4,19,20,7,9,6,8,11,12,10,27,23,24,25,26,28/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;s2d4;d7;s6;s10;s7;s13;;;s15;s16;s11s15s16;s12s14;s20;s21;d11;s17s18s22;d12;s8s23;s9;s5s10;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;;5.0076,-10.0265,0;.868,1.5137,0;4.0392,-9.7498,0;1.736,-.0013,0;5.5699,-9.191,0;1.736,1.0058,0;0,1.0058,0;4.9492,-8.398,0;2.6938,-.3126,0;5.3195,-7.463,0;6.5595,-9.047,0;6.9361,-8.1199,0;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;4.7031,-6.6756,0;2.6938,1.3168,0;-.8675,1.5033,0;4.0032,-8.7435,0;.8677,-.9979,0;-.4327,-.2506,0;5.1791,-10.4962,0;.868,2.0137,0;3.6455,-10.058,0;6.5433,-9.5467,0;7.0486,-9.1507,0;7.3599,-8.3853,0;7.2707,-7.7484,0;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;6.7578,-7.0937,0;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 CHEMBL111352_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111352_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111352_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111352_s0_p7.sdf

Formula	C₂₂H₂₄FN₂O₂S
MW	399.5
InChIKey	XHPINUDVJRMCQH-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	99.43946
PM7_Total_Energy_ev	-4623.90437
PM7_Electronic_Energy_ev	-37596.89582
PM7_Dipole_Debye	12.75359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.573
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	395.37
PM7_COSMO_Volue_cubic_ang	463.81
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	11.573
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-7.6815
PM7_Electronigativity_ev	7.6815
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	7.581323686239239
OPENEYE_Name	(6~{S})-6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]ethyl]-5,6-dihydro-4~{H}-benzothiophen-7-one
SMILES	c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCC4C(=O)c5c(ccs5)CC4)F
Canonical_SMILES	Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](CC1)CC[C@@H]1CCc2c(C1=O)scc2
InChI	1/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2/p+1/fC22H24FN2O2S/h25H/q+1
InChI_3D	1S/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,13,2,1,15,16,21,3,17,18,22,5,4,19,20,7,9,6,8,11,12,10,27,23,24,25,26,28/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;s2d4;d7;s6;s10;s7;s13;;;s15;s16;s11s15s16;s12s14;s20;s21;d11;s17s18s22;d12;s8s23;s9;s5s10;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;;5.0076,-10.0265,0;.868,1.5137,0;4.0392,-9.7498,0;1.736,-.0013,0;5.5699,-9.191,0;1.736,1.0058,0;0,1.0058,0;4.9492,-8.398,0;2.6938,-.3126,0;5.3195,-7.463,0;6.5595,-9.047,0;6.9361,-8.1199,0;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;4.7031,-6.6756,0;2.6938,1.3168,0;-.8675,1.5033,0;4.0032,-8.7435,0;.8677,-.9979,0;-.4327,-.2506,0;5.1791,-10.4962,0;.868,2.0137,0;3.6455,-10.058,0;6.5433,-9.5467,0;7.0486,-9.1507,0;7.3599,-8.3853,0;7.2707,-7.7484,0;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;6.7578,-7.0937,0;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	CHEMBL111352_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111352_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111352_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111352_s0_p7.sdf