CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110859_s0_p7 (11761)

Formula C₁₂H₁₉N₂O₂S

MW 255.35

InChIKey AMHWJNQMVQHMFJ-UFEHYYENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.2219

PSA 71.16

MR 74.4711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.11147

PM7_Total_Energy_ev -2864.14322

PM7_Electronic_Energy_ev -20359.82604

PM7_Dipole_Debye 8.38083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.428

PM7_LUMO_Energy_ev -3.401

PM7_COSMO_Area_square_ang 262.33

PM7_COSMO_Volue_cubic_ang 306.48

PM7_Electron_Affinity_ev 3.401

PM7_Ionization_Energy_ev 12.428

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -7.9145

PM7_Electronigativity_ev 7.9145

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 6.939106042982164

OPENEYE_Name ~{N}-[3-[(3~{S})-pyrrolidin-1-ium-3-yl]phenyl]ethanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)CC)C2CC[NH2+]C2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)[C@H]1C[NH2+]CC1

InChI 1/C12H18N2O2S/c1-2-17(15,16)14-12-5-3-4-10(8-12)11-6-7-13-9-11/h3-5,8,11,13-14H,2,6-7,9H2,1H3/p+1/fC12H19N2O2S/h13H/q+1

InChI_3D 1S/C12H18N2O2S/c1-2-17(15,16)14-12-5-3-4-10(8-12)11-6-7-13-9-11/h3-5,8,11,13-14H,2,6-7,9H2,1H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,7,8,4,9,5,10,6,13,14,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:36cCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5s7s9;;s11;s8s9;s6;;;s12s14d15d16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s14;s13;/rC:4.3628,.1693,0;3.3841,.3745,0;4.6733,-.7868,0;3.0231,-1.3227,0;2.7127,-.3666,0;4.005,-1.5376,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;7.4799,-3.8262,0;6.5018,-3.6182,0;.5008,1.5426,0;4.5456,-3.202,0;5.3156,-4.3882,0;5.7317,-2.432,0;5.5237,-3.4101,0;4.6969,.5413,0;3.2297,.8501,0;5.1627,-.8894,0;2.6874,-1.6932,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;7.5839,-3.3372,0;7.3759,-4.3153,0;7.969,-3.9303,0;6.3978,-4.1072,0;6.6058,-3.1291,0;.1654,1.9134,0;4.2109,-3.5735,0;.835,1.9145,0;

Duplicates CHEMBL110859_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110859_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110859_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110859_s0_p7.sdf

Formula	C₁₂H₁₉N₂O₂S
MW	255.35
InChIKey	AMHWJNQMVQHMFJ-UFEHYYENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.2219
PSA	71.16
MR	74.4711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.11147
PM7_Total_Energy_ev	-2864.14322
PM7_Electronic_Energy_ev	-20359.82604
PM7_Dipole_Debye	8.38083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.428
PM7_LUMO_Energy_ev	-3.401
PM7_COSMO_Area_square_ang	262.33
PM7_COSMO_Volue_cubic_ang	306.48
PM7_Electron_Affinity_ev	3.401
PM7_Ionization_Energy_ev	12.428
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-7.9145
PM7_Electronigativity_ev	7.9145
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	6.939106042982164
OPENEYE_Name	~{N}-[3-[(3~{S})-pyrrolidin-1-ium-3-yl]phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)CC)C2CC[NH2+]C2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)[C@H]1C[NH2+]CC1
InChI	1/C12H18N2O2S/c1-2-17(15,16)14-12-5-3-4-10(8-12)11-6-7-13-9-11/h3-5,8,11,13-14H,2,6-7,9H2,1H3/p+1/fC12H19N2O2S/h13H/q+1
InChI_3D	1S/C12H18N2O2S/c1-2-17(15,16)14-12-5-3-4-10(8-12)11-6-7-13-9-11/h3-5,8,11,13-14H,2,6-7,9H2,1H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,7,8,4,9,5,10,6,13,14,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:36cCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5s7s9;;s11;s8s9;s6;;;s12s14d15d16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s14;s13;/rC:4.3628,.1693,0;3.3841,.3745,0;4.6733,-.7868,0;3.0231,-1.3227,0;2.7127,-.3666,0;4.005,-1.5376,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;7.4799,-3.8262,0;6.5018,-3.6182,0;.5008,1.5426,0;4.5456,-3.202,0;5.3156,-4.3882,0;5.7317,-2.432,0;5.5237,-3.4101,0;4.6969,.5413,0;3.2297,.8501,0;5.1627,-.8894,0;2.6874,-1.6932,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;7.5839,-3.3372,0;7.3759,-4.3153,0;7.969,-3.9303,0;6.3978,-4.1072,0;6.6058,-3.1291,0;.1654,1.9134,0;4.2109,-3.5735,0;.835,1.9145,0;
Duplicates	CHEMBL110859_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110859_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110859_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110859_s0_p7.sdf