CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109553_s0_p0 (10269)

Formula C₁₃H₂₀N₂O₂S

MW 268.37

InChIKey UCGABONFPJXISK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 3.6809

PSA 80.57

MR 74.4651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.97454

PM7_Total_Energy_ev -3006.80328

PM7_Electronic_Energy_ev -21481.53856

PM7_Dipole_Debye 5.67519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 279.89

PM7_COSMO_Volue_cubic_ang 322.62

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 2.37358716432755

OPENEYE_Name ~{N}-[(1~{R})-1-(aminomethyl)tetralin-5-yl]ethanesulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)CC)CCCC2CN

Canonical_SMILES NC[C@@H]1CCCc2c1cccc2NS(=O)(=O)CC

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

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/t10-/m0/s1

AuxInfo 1/0/N:11,13,8,1,9,2,7,3,12,10,4,5,6,14,15,16,17,18/E:(16,17)/CRV:18.6/rA:38cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/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;/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;1.9555,2.276,0;-.865,-3.2472,0;1.3098,3.0396,0;.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;1.5737,1.9531,0;2.3373,2.5988,0;-1.1149,-2.8141,0;-.6152,-3.6803,0;.8177,2.9509,0;1.479,3.5101,0;1.3003,-2.4979,0;

Duplicates CHEMBL109553_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p0.sdf

Formula	C₁₃H₂₀N₂O₂S
MW	268.37
InChIKey	UCGABONFPJXISK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	3.6809
PSA	80.57
MR	74.4651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.97454
PM7_Total_Energy_ev	-3006.80328
PM7_Electronic_Energy_ev	-21481.53856
PM7_Dipole_Debye	5.67519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	279.89
PM7_COSMO_Volue_cubic_ang	322.62
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	2.37358716432755
OPENEYE_Name	~{N}-[(1~{R})-1-(aminomethyl)tetralin-5-yl]ethanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)CC)CCCC2CN
Canonical_SMILES	NC[C@@H]1CCCc2c1cccc2NS(=O)(=O)CC
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
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/t10-/m0/s1
AuxInfo	1/0/N:11,13,8,1,9,2,7,3,12,10,4,5,6,14,15,16,17,18/E:(16,17)/CRV:18.6/rA:38cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/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;/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;1.9555,2.276,0;-.865,-3.2472,0;1.3098,3.0396,0;.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;1.5737,1.9531,0;2.3373,2.5988,0;-1.1149,-2.8141,0;-.6152,-3.6803,0;.8177,2.9509,0;1.479,3.5101,0;1.3003,-2.4979,0;
Duplicates	CHEMBL109553_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109553_s0_p0.sdf