CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104200_p7 (4347)

Formula C₁₂H₁₈NOS

MW 224.34

InChIKey WMJKTTFEIXTHFN-TXEXSFDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.1348

PSA 86.67

MR 67.2881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.47617

PM7_Total_Energy_ev -2369.22076

PM7_Electronic_Energy_ev -16317.18096

PM7_Dipole_Debye 7.91162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.148

PM7_LUMO_Energy_ev -4.508

PM7_COSMO_Area_square_ang 243.47

PM7_COSMO_Volue_cubic_ang 280.87

PM7_Electron_Affinity_ev 4.508

PM7_Ionization_Energy_ev 12.148

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -8.328

PM7_Electronigativity_ev 8.328

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 9.077956020942409

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

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

Canonical_SMILES S[C@@H]1Cc2ccc(cc2C([C@@H]1[NH3+])(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/p+1/fC12H18NOS/h13H/q+1

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/p+1/t10-,11-/m1/s1

AuxInfo 1/1/N:11,12,1,2,7,3,4,6,5,9,8,10,13,14,15/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/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;s13;/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;4.4595,.1762,0;-.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;4.5465,-.3162,0;4.3725,.6686,0;-.8646,-1.0012,0;4.5646,2.7391,0;4.9519,.2632,0;

Duplicates CHEMBL104200_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p7.sdf

Formula	C₁₂H₁₈NOS
MW	224.34
InChIKey	WMJKTTFEIXTHFN-TXEXSFDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.1348
PSA	86.67
MR	67.2881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.47617
PM7_Total_Energy_ev	-2369.22076
PM7_Electronic_Energy_ev	-16317.18096
PM7_Dipole_Debye	7.91162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.148
PM7_LUMO_Energy_ev	-4.508
PM7_COSMO_Area_square_ang	243.47
PM7_COSMO_Volue_cubic_ang	280.87
PM7_Electron_Affinity_ev	4.508
PM7_Ionization_Energy_ev	12.148
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-8.328
PM7_Electronigativity_ev	8.328
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	9.077956020942409
OPENEYE_Name	[(2~{S},3~{R})-7-hydroxy-1,1-dimethyl-3-sulfanyl-tetralin-2-yl]ammonium
SMILES	c1cc(cc2c1CC(C(C2(C)C)[NH3+])S)O
Canonical_SMILES	S[C@@H]1Cc2ccc(cc2C([C@@H]1[NH3+])(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/p+1/fC12H18NOS/h13H/q+1
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/p+1/t10-,11-/m1/s1
AuxInfo	1/1/N:11,12,1,2,7,3,4,6,5,9,8,10,13,14,15/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/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;s13;/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;4.4595,.1762,0;-.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;4.5465,-.3162,0;4.3725,.6686,0;-.8646,-1.0012,0;4.5646,2.7391,0;4.9519,.2632,0;
Duplicates	CHEMBL104200_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104200_p7.sdf