CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104169_p7 (4312)

Formula C₁₃H₂₀NOS

MW 238.37

InChIKey YNJHXPKZSMEYTQ-HUBKEDILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.568

PSA 73.17

MR 71.7571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.82963

PM7_Total_Energy_ev -2519.10753

PM7_Electronic_Energy_ev -18003.65627

PM7_Dipole_Debye 7.48313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.08

PM7_LUMO_Energy_ev -3.939

PM7_COSMO_Area_square_ang 260.19

PM7_COSMO_Volue_cubic_ang 301.19

PM7_Electron_Affinity_ev 3.939

PM7_Ionization_Energy_ev 12.08

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -8.0095

PM7_Electronigativity_ev 8.0095

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 7.880124094091635

OPENEYE_Name [(2~{S},3~{R})-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-tetralin-2-yl]ammonium

SMILES c1cc(cc2c1CC(C(C2(C)C)[NH3+])SC)O

Canonical_SMILES CS[C@@H]1Cc2ccc(cc2C([C@@H]1[NH3+])(C)C)O

InChI 1/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/fC13H20NOS/h14H/q+1

InChI_3D 1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/t11-,12-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,7,3,4,6,5,9,8,10,14,15,16/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;;s8;s6;s9s13;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s14;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;3.7279,-1.8401,0;1.9613,-1.2652,0;4.1577,2.8872,0;4.4595,.1762,0;-.8653,-.5012,0;3.8156,1.9476,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;4.6275,2.7162,0;3.6878,3.0583,0;4.3287,3.3571,0;4.5465,-.3162,0;4.3725,.6686,0;-.8646,-1.0012,0;4.9519,.2632,0;

Duplicates CHEMBL104169_p7;CHEMBL420653_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p7.sdf

Formula	C₁₃H₂₀NOS
MW	238.37
InChIKey	YNJHXPKZSMEYTQ-HUBKEDILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.568
PSA	73.17
MR	71.7571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.82963
PM7_Total_Energy_ev	-2519.10753
PM7_Electronic_Energy_ev	-18003.65627
PM7_Dipole_Debye	7.48313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.08
PM7_LUMO_Energy_ev	-3.939
PM7_COSMO_Area_square_ang	260.19
PM7_COSMO_Volue_cubic_ang	301.19
PM7_Electron_Affinity_ev	3.939
PM7_Ionization_Energy_ev	12.08
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-8.0095
PM7_Electronigativity_ev	8.0095
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	7.880124094091635
OPENEYE_Name	[(2~{S},3~{R})-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-tetralin-2-yl]ammonium
SMILES	c1cc(cc2c1CC(C(C2(C)C)[NH3+])SC)O
Canonical_SMILES	CS[C@@H]1Cc2ccc(cc2C([C@@H]1[NH3+])(C)C)O
InChI	1/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/fC13H20NOS/h14H/q+1
InChI_3D	1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/t11-,12-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,7,3,4,6,5,9,8,10,14,15,16/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;;s8;s6;s9s13;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s14;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;3.7279,-1.8401,0;1.9613,-1.2652,0;4.1577,2.8872,0;4.4595,.1762,0;-.8653,-.5012,0;3.8156,1.9476,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;4.6275,2.7162,0;3.6878,3.0583,0;4.3287,3.3571,0;4.5465,-.3162,0;4.3725,.6686,0;-.8646,-1.0012,0;4.9519,.2632,0;
Duplicates	CHEMBL104169_p7;CHEMBL420653_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p7.sdf