CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104169_p0 (4311)

Formula C₁₃H₁₉NOS

MW 237.36

InChIKey YNJHXPKZSMEYTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.9851

PSA 71.55

MR 70.4994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.89265

PM7_Total_Energy_ev -2511.93151

PM7_Electronic_Energy_ev -17655.73614

PM7_Dipole_Debye 2.42955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 257.62

PM7_COSMO_Volue_cubic_ang 300.07

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.2843580378796626

OPENEYE_Name (2~{R},3~{S})-3-amino-4,4-dimethyl-2-methylsulfanyl-tetralin-6-ol

SMILES c1cc(cc2c1CC(C(C2(C)C)N)SC)O

Canonical_SMILES CS[C@@H]1Cc2ccc(cc2C([C@@H]1N)(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

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/t11-,12-/m1/s1

AuxInfo 1/0/N:11,12,13,1,2,7,3,4,6,5,9,8,10,14,15,16/E:(1,2)/rA:35cCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/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;/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;5.1981,.3067,0;-.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;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;

Duplicates CHEMBL104169_p0;CHEMBL420653_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p0.sdf

Formula	C₁₃H₁₉NOS
MW	237.36
InChIKey	YNJHXPKZSMEYTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.9851
PSA	71.55
MR	70.4994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.89265
PM7_Total_Energy_ev	-2511.93151
PM7_Electronic_Energy_ev	-17655.73614
PM7_Dipole_Debye	2.42955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	257.62
PM7_COSMO_Volue_cubic_ang	300.07
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.2843580378796626
OPENEYE_Name	(2~{R},3~{S})-3-amino-4,4-dimethyl-2-methylsulfanyl-tetralin-6-ol
SMILES	c1cc(cc2c1CC(C(C2(C)C)N)SC)O
Canonical_SMILES	CS[C@@H]1Cc2ccc(cc2C([C@@H]1N)(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
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/t11-,12-/m1/s1
AuxInfo	1/0/N:11,12,13,1,2,7,3,4,6,5,9,8,10,14,15,16/E:(1,2)/rA:35cCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/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;/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;5.1981,.3067,0;-.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;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;
Duplicates	CHEMBL104169_p0;CHEMBL420653_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104169_p0.sdf