CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108708_p0 (9327)

Formula C₁₂H₂₀N₂O₂S

MW 256.36

InChIKey QBSXRZSIPNJDKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.4662

PSA 49

MR 76.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.46942

PM7_Total_Energy_ev -2881.93979

PM7_Electronic_Energy_ev -19311.67146

PM7_Dipole_Debye 4.47964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev 0.681

PM7_COSMO_Area_square_ang 289.47

PM7_COSMO_Volue_cubic_ang 314.47

PM7_Electron_Affinity_ev -0.681

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 9.517

PM7_Global_Hardness_ev 4.7585

PM7_Global_Softness_ev 0.21015025743406535

PM7_Chemical_Potential_ev -4.0775

PM7_Electronigativity_ev 4.0775

PM7_Back_Donation_Energy_ev -1.189625

PM7_Electrophilicity_ev 1.7469797467689399

OPENEYE_Name (1~{R},2~{S})-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine

SMILES C(#CCN1CCCC1)C2CCCN2S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)N1CCC[C@H]1C#CCN1CCCC1

InChI 1/C12H20N2O2S/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13/h12H,2-3,5,7-11H2,1H3

InChI_3D 1S/C12H20N2O2S/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13/h12H,2-3,5,7-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:11,3,4,2,5,1,6,7,8,12,9,10,13,14,15,16,17/E:(2,3)(8,9)(15,16)/CRV:17.6/rA:37cCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;s5;s3;s4;s5;s1s6;;s2;s7s8s12;s9s10;;;s11s14d15d16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:.4962,4.5426,0;.4977,3.5426,0;;1.0015,0,0;1.8985,6.3549,0;1.491,5.4401,0;-.3065,.9518,0;1.3133,.9518,0;1.1538,7.0222,0;.4947,5.5426,0;-1.54,7.3418,0;.4993,2.5426,0;.5008,1.5426,0;.2856,6.5252,0;-1.0355,6.0207,0;-.2189,7.8464,0;-.6272,6.9335,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.3317,6.1052,0;2.1918,6.7599,0;1.3877,4.9509,0;1.9666,5.2859,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.5253,7.3569,0;.8606,7.4272,0;-.0025,5.4899,0;-1.3359,7.7983,0;-1.7442,6.8854,0;-1.9965,7.546,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL108708_p0;CHEMBL1203012_m2_p0;CHEMBL2092934_m2_p0;CHEMBL2109966_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p0.sdf

Formula	C₁₂H₂₀N₂O₂S
MW	256.36
InChIKey	QBSXRZSIPNJDKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.4662
PSA	49
MR	76.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.46942
PM7_Total_Energy_ev	-2881.93979
PM7_Electronic_Energy_ev	-19311.67146
PM7_Dipole_Debye	4.47964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	0.681
PM7_COSMO_Area_square_ang	289.47
PM7_COSMO_Volue_cubic_ang	314.47
PM7_Electron_Affinity_ev	-0.681
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	9.517
PM7_Global_Hardness_ev	4.7585
PM7_Global_Softness_ev	0.21015025743406535
PM7_Chemical_Potential_ev	-4.0775
PM7_Electronigativity_ev	4.0775
PM7_Back_Donation_Energy_ev	-1.189625
PM7_Electrophilicity_ev	1.7469797467689399
OPENEYE_Name	(1~{R},2~{S})-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine
SMILES	C(#CCN1CCCC1)C2CCCN2S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)N1CCC[C@H]1C#CCN1CCCC1
InChI	1/C12H20N2O2S/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13/h12H,2-3,5,7-11H2,1H3
InChI_3D	1S/C12H20N2O2S/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13/h12H,2-3,5,7-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:11,3,4,2,5,1,6,7,8,12,9,10,13,14,15,16,17/E:(2,3)(8,9)(15,16)/CRV:17.6/rA:37cCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;s5;s3;s4;s5;s1s6;;s2;s7s8s12;s9s10;;;s11s14d15d16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:.4962,4.5426,0;.4977,3.5426,0;;1.0015,0,0;1.8985,6.3549,0;1.491,5.4401,0;-.3065,.9518,0;1.3133,.9518,0;1.1538,7.0222,0;.4947,5.5426,0;-1.54,7.3418,0;.4993,2.5426,0;.5008,1.5426,0;.2856,6.5252,0;-1.0355,6.0207,0;-.2189,7.8464,0;-.6272,6.9335,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.3317,6.1052,0;2.1918,6.7599,0;1.3877,4.9509,0;1.9666,5.2859,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.5253,7.3569,0;.8606,7.4272,0;-.0025,5.4899,0;-1.3359,7.7983,0;-1.7442,6.8854,0;-1.9965,7.546,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL108708_p0;CHEMBL1203012_m2_p0;CHEMBL2092934_m2_p0;CHEMBL2109966_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p0.sdf