CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193959_p7 (2536517)

Formula C₁₈H₂₇FNOS₂

MW 356.54

InChIKey LSLIQONPZLZSDG-BNQAKCDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.6539

PSA 75.27

MR 104.171

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.44613

PM7_Total_Energy_ev -3870.35223

PM7_Electronic_Energy_ev -32728.31076

PM7_Dipole_Debye 4.62448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.023

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 336.93

PM7_COSMO_Volue_cubic_ang 433.56

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 12.023

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -7.8825

PM7_Electronigativity_ev 7.8825

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 7.503176699673952

OPENEYE_Name (4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-fluorophenyl)-9-methyl-3,3-bis(methylsulfanyl)-2,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium-4-ol

SMILES c1cc(ccc1C2CCC(C3[NH+]2C(C(CC3)(SC)SC)O)C)F

Canonical_SMILES CSC1(SC)CC[C@H]2[N@H+]([C@H]1O)[C@H](CC[C@@H]2C)c1ccc(cc1)F

InChI 1/C18H26FNOS2/c1-12-4-9-16(13-5-7-14(19)8-6-13)20-15(12)10-11-18(22-2,23-3)17(20)21/h5-8,12,15-17,21H,4,9-11H2,1-3H3/p+1/fC18H27FNOS2/h20H/q+1

InChI_3D 1S/C18H26FNOS2/c1-12-4-9-16(13-5-7-14(19)8-6-13)20-15(12)10-11-18(22-2,23-3)17(20)21/h5-8,12,15-17,21H,4,9-11H2,1-3H3/p+1/t12-,15+,16+,17-/m0/s1

AuxInfo 1/1/N:16,17,18,8,1,2,3,4,7,9,10,12,5,6,13,11,14,15,21,19,20,22,23/E:(2,3)(5,6)(7,8)(22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+OFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;s8;s9s12;;s10s14;s12;;;s11s13s14;s14;s6;s15s17;s15s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s19;/rC:.0641,-3.7842,0;-1.258,-2.6607,0;-.5868,-4.5502,0;-1.9089,-3.4267,0;-.2748,-2.8433,0;-1.5766,-4.3753,0;-.0051,-1.0055,0;;2.6077,.4925,0;3.4775,-.0189,0;.8584,-1.5098,0;.8685,.5011,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.4717,-1.026,0;-.253,1.8445,0;5.4436,-.692,0;4.3922,-3.6174,0;1.7315,-1.0158,0;1.462,-2.8545,0;-2.2242,-5.1374,0;4.4577,-.859,0;4.0575,-2.675,0;.5561,-3.8734,0;-1.4254,-2.1896,0;-.4173,-5.0206,0;-2.4005,-3.3354,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;3.6519,.4497,0;3.9693,-.1089,0;1.1769,-1.8952,0;1.1917,.8826,0;2.1696,-.2603,0;2.9143,-1.907,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;5.3601,-.199,0;5.5271,-1.185,0;5.9366,-.6085,0;3.9211,-3.7847,0;4.8634,-3.45,0;4.5596,-4.0885,0;1.6299,-3.3255,0;1.3003,-.7626,0;

Duplicates CHEMBL5193959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p7.sdf

Formula	C₁₈H₂₇FNOS₂
MW	356.54
InChIKey	LSLIQONPZLZSDG-BNQAKCDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.6539
PSA	75.27
MR	104.171
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.44613
PM7_Total_Energy_ev	-3870.35223
PM7_Electronic_Energy_ev	-32728.31076
PM7_Dipole_Debye	4.62448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.023
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	336.93
PM7_COSMO_Volue_cubic_ang	433.56
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	12.023
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-7.8825
PM7_Electronigativity_ev	7.8825
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	7.503176699673952
OPENEYE_Name	(4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-fluorophenyl)-9-methyl-3,3-bis(methylsulfanyl)-2,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium-4-ol
SMILES	c1cc(ccc1C2CCC(C3[NH+]2C(C(CC3)(SC)SC)O)C)F
Canonical_SMILES	CSC1(SC)CC[C@H]2[N@H+]([C@H]1O)[C@H](CC[C@@H]2C)c1ccc(cc1)F
InChI	1/C18H26FNOS2/c1-12-4-9-16(13-5-7-14(19)8-6-13)20-15(12)10-11-18(22-2,23-3)17(20)21/h5-8,12,15-17,21H,4,9-11H2,1-3H3/p+1/fC18H27FNOS2/h20H/q+1
InChI_3D	1S/C18H26FNOS2/c1-12-4-9-16(13-5-7-14(19)8-6-13)20-15(12)10-11-18(22-2,23-3)17(20)21/h5-8,12,15-17,21H,4,9-11H2,1-3H3/p+1/t12-,15+,16+,17-/m0/s1
AuxInfo	1/1/N:16,17,18,8,1,2,3,4,7,9,10,12,5,6,13,11,14,15,21,19,20,22,23/E:(2,3)(5,6)(7,8)(22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+OFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;s8;s9s12;;s10s14;s12;;;s11s13s14;s14;s6;s15s17;s15s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s19;/rC:.0641,-3.7842,0;-1.258,-2.6607,0;-.5868,-4.5502,0;-1.9089,-3.4267,0;-.2748,-2.8433,0;-1.5766,-4.3753,0;-.0051,-1.0055,0;;2.6077,.4925,0;3.4775,-.0189,0;.8584,-1.5098,0;.8685,.5011,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.4717,-1.026,0;-.253,1.8445,0;5.4436,-.692,0;4.3922,-3.6174,0;1.7315,-1.0158,0;1.462,-2.8545,0;-2.2242,-5.1374,0;4.4577,-.859,0;4.0575,-2.675,0;.5561,-3.8734,0;-1.4254,-2.1896,0;-.4173,-5.0206,0;-2.4005,-3.3354,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;3.6519,.4497,0;3.9693,-.1089,0;1.1769,-1.8952,0;1.1917,.8826,0;2.1696,-.2603,0;2.9143,-1.907,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;5.3601,-.199,0;5.5271,-1.185,0;5.9366,-.6085,0;3.9211,-3.7847,0;4.8634,-3.45,0;4.5596,-4.0885,0;1.6299,-3.3255,0;1.3003,-.7626,0;
Duplicates	CHEMBL5193959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p7.sdf