CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108708_p7 (9328)

Formula C₁₂H₂₁N₂O₂S

MW 257.37

InChIKey QBSXRZSIPNJDKV-NJGBSEAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

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 1.59

logP 1.6804

PSA 50.2

MR 77.2807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.05153

PM7_Total_Energy_ev -2889.72573

PM7_Electronic_Energy_ev -21037.30651

PM7_Dipole_Debye 4.48038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.842

PM7_LUMO_Energy_ev -3.381

PM7_COSMO_Area_square_ang 268.1

PM7_COSMO_Volue_cubic_ang 317.62

PM7_Electron_Affinity_ev 3.381

PM7_Ionization_Energy_ev 12.842

PM7_Energy_Gap_ev 9.461

PM7_Global_Hardness_ev 4.7305

PM7_Global_Softness_ev 0.2113941443822006

PM7_Chemical_Potential_ev -8.1115

PM7_Electronigativity_ev 8.1115

PM7_Back_Donation_Energy_ev -1.182625

PM7_Electrophilicity_ev 6.95449024944509

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

SMILES C(#CC[NH+]1CCCC1)C2CCCN2S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1

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/p+1/fC12H21N2O2S/h13H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:17.6/rA:38cCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;;1.0015,0,0;-4.7738,5.2804,0;-3.8573,4.8766,0;-.3065,.9518,0;1.3133,.9518,0;-4.6706,6.275,0;-3.1883,5.6219,0;-2.8901,8.3216,0;-.673,2.8406,0;.5008,1.5426,0;-3.6936,6.4901,0;-2.3761,7.0041,0;-4.2076,7.8076,0;-3.2919,7.4059,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.9269,4.8044,0;-5.2631,5.3833,0;-3.4522,4.5836,0;-4.106,4.4428,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.1706,6.2733,0;-4.7255,6.7719,0;-2.7846,5.9169,0;-3.348,8.5225,0;-2.4322,8.1207,0;-2.6892,8.7795,0;-1.0438,2.5052,0;-.3021,3.1759,0;.835,1.9145,0;

Duplicates CHEMBL108708_p7;CHEMBL1203012_m2_p7;CHEMBL2092934_m2_p7;CHEMBL2109966_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p7.sdf

Formula	C₁₂H₂₁N₂O₂S
MW	257.37
InChIKey	QBSXRZSIPNJDKV-NJGBSEAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
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	1.59
logP	1.6804
PSA	50.2
MR	77.2807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.05153
PM7_Total_Energy_ev	-2889.72573
PM7_Electronic_Energy_ev	-21037.30651
PM7_Dipole_Debye	4.48038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.842
PM7_LUMO_Energy_ev	-3.381
PM7_COSMO_Area_square_ang	268.1
PM7_COSMO_Volue_cubic_ang	317.62
PM7_Electron_Affinity_ev	3.381
PM7_Ionization_Energy_ev	12.842
PM7_Energy_Gap_ev	9.461
PM7_Global_Hardness_ev	4.7305
PM7_Global_Softness_ev	0.2113941443822006
PM7_Chemical_Potential_ev	-8.1115
PM7_Electronigativity_ev	8.1115
PM7_Back_Donation_Energy_ev	-1.182625
PM7_Electrophilicity_ev	6.95449024944509
OPENEYE_Name	(1~{R},2~{S})-1-methylsulfonyl-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine
SMILES	C(#CC[NH+]1CCCC1)C2CCCN2S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1
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/p+1/fC12H21N2O2S/h13H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:17.6/rA:38cCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;;1.0015,0,0;-4.7738,5.2804,0;-3.8573,4.8766,0;-.3065,.9518,0;1.3133,.9518,0;-4.6706,6.275,0;-3.1883,5.6219,0;-2.8901,8.3216,0;-.673,2.8406,0;.5008,1.5426,0;-3.6936,6.4901,0;-2.3761,7.0041,0;-4.2076,7.8076,0;-3.2919,7.4059,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.9269,4.8044,0;-5.2631,5.3833,0;-3.4522,4.5836,0;-4.106,4.4428,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.1706,6.2733,0;-4.7255,6.7719,0;-2.7846,5.9169,0;-3.348,8.5225,0;-2.4322,8.1207,0;-2.6892,8.7795,0;-1.0438,2.5052,0;-.3021,3.1759,0;.835,1.9145,0;
Duplicates	CHEMBL108708_p7;CHEMBL1203012_m2_p7;CHEMBL2092934_m2_p7;CHEMBL2109966_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108708_p7.sdf