CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109553_s0_p7 (10270)

Formula C₁₃H₂₁N₂O₂S

MW 269.38

InChIKey UCGABONFPJXISK-YVTFSJDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.2638

PSA 82.19

MR 75.7228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.0084

PM7_Total_Energy_ev -3013.83983

PM7_Electronic_Energy_ev -21937.2167

PM7_Dipole_Debye 18.18317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.931

PM7_LUMO_Energy_ev -3.67

PM7_COSMO_Area_square_ang 282.99

PM7_COSMO_Volue_cubic_ang 327.62

PM7_Electron_Affinity_ev 3.67

PM7_Ionization_Energy_ev 11.931

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -7.8005

PM7_Electronigativity_ev 7.8005

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 7.365670045999273

OPENEYE_Name [(1~{R})-5-(ethylsulfonylamino)tetralin-1-yl]methylammonium

SMILES c1cc2c(c(c1)NS(=O)(=O)CC)CCCC2C[NH3+]

Canonical_SMILES CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2C[NH3+]

InChI 1/C13H20N2O2S/c1-2-18(16,17)15-13-8-4-6-11-10(9-14)5-3-7-12(11)13/h4,6,8,10,15H,2-3,5,7,9,14H2,1H3/p+1/fC13H21N2O2S/h14H/q+1

InChI_3D 1S/C13H20N2O2S/c1-2-18(16,17)15-13-8-4-6-11-10(9-14)5-3-7-12(11)13/h4,6,8,10,15H,2-3,5,7,9,14H2,1H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:11,13,8,1,9,2,7,3,12,10,4,5,6,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:39cCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;s8;s4s9;;s10;s11;s12;s6;;;s13s15d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s14;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.7312,-3.747,0;1.4712,2.8487,0;-.865,-3.2472,0;.8255,3.6123,0;.8673,-2.2478,0;-.4986,-1.8813,0;.5009,-3.6137,0;.0011,-2.7475,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-1.4814,-4.1801,0;-1.9811,-3.3139,0;-2.1643,-3.9968,0;1.853,3.1715,0;1.0894,2.5258,0;-1.1149,-2.8141,0;-.6152,-3.6803,0;1.2073,3.9351,0;.4437,3.2894,0;1.3003,-2.4979,0;.5027,3.9941,0;

Duplicates CHEMBL109553_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p7.sdf

Formula	C₁₃H₂₁N₂O₂S
MW	269.38
InChIKey	UCGABONFPJXISK-YVTFSJDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.2638
PSA	82.19
MR	75.7228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.0084
PM7_Total_Energy_ev	-3013.83983
PM7_Electronic_Energy_ev	-21937.2167
PM7_Dipole_Debye	18.18317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.931
PM7_LUMO_Energy_ev	-3.67
PM7_COSMO_Area_square_ang	282.99
PM7_COSMO_Volue_cubic_ang	327.62
PM7_Electron_Affinity_ev	3.67
PM7_Ionization_Energy_ev	11.931
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-7.8005
PM7_Electronigativity_ev	7.8005
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	7.365670045999273
OPENEYE_Name	[(1~{R})-5-(ethylsulfonylamino)tetralin-1-yl]methylammonium
SMILES	c1cc2c(c(c1)NS(=O)(=O)CC)CCCC2C[NH3+]
Canonical_SMILES	CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2C[NH3+]
InChI	1/C13H20N2O2S/c1-2-18(16,17)15-13-8-4-6-11-10(9-14)5-3-7-12(11)13/h4,6,8,10,15H,2-3,5,7,9,14H2,1H3/p+1/fC13H21N2O2S/h14H/q+1
InChI_3D	1S/C13H20N2O2S/c1-2-18(16,17)15-13-8-4-6-11-10(9-14)5-3-7-12(11)13/h4,6,8,10,15H,2-3,5,7,9,14H2,1H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:11,13,8,1,9,2,7,3,12,10,4,5,6,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:39cCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;s8;s4s9;;s10;s11;s12;s6;;;s13s15d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s14;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.7312,-3.747,0;1.4712,2.8487,0;-.865,-3.2472,0;.8255,3.6123,0;.8673,-2.2478,0;-.4986,-1.8813,0;.5009,-3.6137,0;.0011,-2.7475,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-1.4814,-4.1801,0;-1.9811,-3.3139,0;-2.1643,-3.9968,0;1.853,3.1715,0;1.0894,2.5258,0;-1.1149,-2.8141,0;-.6152,-3.6803,0;1.2073,3.9351,0;.4437,3.2894,0;1.3003,-2.4979,0;.5027,3.9941,0;
Duplicates	CHEMBL109553_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p7.sdf