CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104200_p0 (4346)

Formula C₁₂H₁₇NOS

MW 223.33

InChIKey WMJKTTFEIXTHFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.5519

PSA 85.05

MR 66.0304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.92556

PM7_Total_Energy_ev -2362.08093

PM7_Electronic_Energy_ev -15952.40385

PM7_Dipole_Debye 2.22507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 242.38

PM7_COSMO_Volue_cubic_ang 278.46

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.777839336492891

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

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

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

InChI 1/C12H17NOS/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3

InChI_3D 1S/C12H17NOS/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3/t10-,11-/m1/s1

AuxInfo 1/0/N:11,12,1,2,7,3,4,6,5,9,8,10,13,14,15/E:(1,2)/rA:32cCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;s8;s6;s9;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;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;5.1981,.3067,0;-.8653,-.5012,0;4.0722,2.6523,0;.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;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;4.5646,2.7391,0;

Duplicates CHEMBL104200_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p0.sdf

Formula	C₁₂H₁₇NOS
MW	223.33
InChIKey	WMJKTTFEIXTHFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.5519
PSA	85.05
MR	66.0304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.92556
PM7_Total_Energy_ev	-2362.08093
PM7_Electronic_Energy_ev	-15952.40385
PM7_Dipole_Debye	2.22507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	242.38
PM7_COSMO_Volue_cubic_ang	278.46
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.777839336492891
OPENEYE_Name	(2~{R},3~{S})-3-amino-4,4-dimethyl-2-sulfanyl-tetralin-6-ol
SMILES	c1cc(cc2c1CC(C(C2(C)C)N)S)O
Canonical_SMILES	S[C@@H]1Cc2ccc(cc2C([C@@H]1N)(C)C)O
InChI	1/C12H17NOS/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3
InChI_3D	1S/C12H17NOS/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3/t10-,11-/m1/s1
AuxInfo	1/0/N:11,12,1,2,7,3,4,6,5,9,8,10,13,14,15/E:(1,2)/rA:32cCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;s8;s6;s9;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;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;5.1981,.3067,0;-.8653,-.5012,0;4.0722,2.6523,0;.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;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;4.5646,2.7391,0;
Duplicates	CHEMBL104200_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p0.sdf