CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193959_p0 (2536516)

Formula C₁₈H₂₆FNOS₂

MW 355.53

InChIKey LSLIQONPZLZSDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.4397

PSA 74.07

MR 103.208

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.6943

PM7_Total_Energy_ev -3862.90706

PM7_Electronic_Energy_ev -32175.28047

PM7_Dipole_Debye 2.78539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 337.11

PM7_COSMO_Volue_cubic_ang 431.88

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.3038782004389176

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

SMILES c1cc(ccc1C2CCC(C3N2C(C(CC3)(SC)SC)O)C)F

Canonical_SMILES CSC1(SC)CC[C@H]2N([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

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/t12-,15+,16+,17-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNOFSSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5193959_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p0.sdf

Formula	C₁₈H₂₆FNOS₂
MW	355.53
InChIKey	LSLIQONPZLZSDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.4397
PSA	74.07
MR	103.208
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.6943
PM7_Total_Energy_ev	-3862.90706
PM7_Electronic_Energy_ev	-32175.28047
PM7_Dipole_Debye	2.78539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	337.11
PM7_COSMO_Volue_cubic_ang	431.88
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.3038782004389176
OPENEYE_Name	(4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-fluorophenyl)-9-methyl-3,3-bis(methylsulfanyl)-1,2,4,6,7,8,9,9~{a}-octahydroquinolizin-4-ol
SMILES	c1cc(ccc1C2CCC(C3N2C(C(CC3)(SC)SC)O)C)F
Canonical_SMILES	CSC1(SC)CC[C@H]2N([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
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/t12-,15+,16+,17-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNOFSSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5193959_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193959_p0.sdf