CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108068_s0_p7 (8630)

Formula C₁₅H₂₂NOS

MW 264.4

InChIKey JMUFDGSVPLYBAQ-FJHWJWJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 2.31

logP 2.1022

PSA 73.17

MR 79.2571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.52059

PM7_Total_Energy_ev -2791.43159

PM7_Electronic_Energy_ev -21958.83628

PM7_Dipole_Debye 10.96734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.814

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 261.92

PM7_COSMO_Volue_cubic_ang 323.32

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.814

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 7.374694690265486

OPENEYE_Name [(1~{R},9~{S},15~{R})-4-hydroxy-1-methyl-10-thiatricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trien-15-yl]ammonium

SMILES c1cc(cc2c1CC3C(C2(CCCCS3)C)[NH3+])O

Canonical_SMILES Oc1ccc2c(c1)[C@@]1(C)CCCCS[C@@H](C2)[C@@H]1[NH3+]

InChI 1/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/p+1/fC15H22NOS/h16H/q+1

InChI_3D 1S/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/p+1/t13-,14-,15+/m0/s1

AuxInfo 1/1/N:15,8,9,1,2,10,11,7,3,4,6,5,13,12,14,16,17,18/F:m/rA:40cCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s7s12;s5s10s12;s14;s12;s6;s11s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s17;s16;/rC:-4.9557,-.0321,0;-5.4728,-.9432,0;-3.889,-1.8372,0;-3.9132,-.0216,0;-3.3798,-.9242,0;-4.9394,-1.8458,0;-3.3819,.8944,0;-.3712,-.9901,0;;-1.34,-1.429,0;-.4373,.9705,0;-1.7992,-.0216,0;-2.3196,.8965,0;-2.3233,-.9324,0;-2.7354,-2.6332,0;-1.0301,.6175,0;-5.4314,-2.7164,0;-1.4257,1.3448,0;-5.2095,.3987,0;-5.9728,-.9476,0;-3.634,-2.2673,0;-3.8516,1.0657,0;-3.2954,1.3869,0;.1264,-1.0387,0;-.2896,-1.4834,0;.3868,.3168,0;.4065,-.2912,0;-1.0369,-1.8267,0;-1.6596,-1.8135,0;-.3873,1.468,0;.0562,1.0509,0;-1.4167,-.3436,0;-2.4353,1.3829,0;-2.2495,-2.7509,0;-3.2213,-2.5154,0;-2.8531,-3.1191,0;-.7105,.2329,0;-.6455,.937,0;-5.1775,-3.1471,0;-1.3496,1.0021,0;

Duplicates CHEMBL108068_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p7.sdf

Formula	C₁₅H₂₂NOS
MW	264.4
InChIKey	JMUFDGSVPLYBAQ-FJHWJWJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	2.31
logP	2.1022
PSA	73.17
MR	79.2571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.52059
PM7_Total_Energy_ev	-2791.43159
PM7_Electronic_Energy_ev	-21958.83628
PM7_Dipole_Debye	10.96734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.814
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	261.92
PM7_COSMO_Volue_cubic_ang	323.32
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.814
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	7.374694690265486
OPENEYE_Name	[(1~{R},9~{S},15~{R})-4-hydroxy-1-methyl-10-thiatricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trien-15-yl]ammonium
SMILES	c1cc(cc2c1CC3C(C2(CCCCS3)C)[NH3+])O
Canonical_SMILES	Oc1ccc2c(c1)[C@@]1(C)CCCCS[C@@H](C2)[C@@H]1[NH3+]
InChI	1/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/p+1/fC15H22NOS/h16H/q+1
InChI_3D	1S/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/p+1/t13-,14-,15+/m0/s1
AuxInfo	1/1/N:15,8,9,1,2,10,11,7,3,4,6,5,13,12,14,16,17,18/F:m/rA:40cCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s7s12;s5s10s12;s14;s12;s6;s11s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s17;s16;/rC:-4.9557,-.0321,0;-5.4728,-.9432,0;-3.889,-1.8372,0;-3.9132,-.0216,0;-3.3798,-.9242,0;-4.9394,-1.8458,0;-3.3819,.8944,0;-.3712,-.9901,0;;-1.34,-1.429,0;-.4373,.9705,0;-1.7992,-.0216,0;-2.3196,.8965,0;-2.3233,-.9324,0;-2.7354,-2.6332,0;-1.0301,.6175,0;-5.4314,-2.7164,0;-1.4257,1.3448,0;-5.2095,.3987,0;-5.9728,-.9476,0;-3.634,-2.2673,0;-3.8516,1.0657,0;-3.2954,1.3869,0;.1264,-1.0387,0;-.2896,-1.4834,0;.3868,.3168,0;.4065,-.2912,0;-1.0369,-1.8267,0;-1.6596,-1.8135,0;-.3873,1.468,0;.0562,1.0509,0;-1.4167,-.3436,0;-2.4353,1.3829,0;-2.2495,-2.7509,0;-3.2213,-2.5154,0;-2.8531,-3.1191,0;-.7105,.2329,0;-.6455,.937,0;-5.1775,-3.1471,0;-1.3496,1.0021,0;
Duplicates	CHEMBL108068_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p7.sdf