CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108068_s0_p0 (8629)

Formula C₁₅H₂₁NOS

MW 263.4

InChIKey JMUFDGSVPLYBAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 2.31

logP 3.5193

PSA 71.55

MR 77.9994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.50963

PM7_Total_Energy_ev -2784.27099

PM7_Electronic_Energy_ev -21601.19746

PM7_Dipole_Debye 3.21789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 262.01

PM7_COSMO_Volue_cubic_ang 323.97

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.1075169851380045

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

SMILES c1cc(cc2c1CC3C(C2(CCCCS3)C)N)O

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

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

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/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:15,8,9,1,2,10,11,7,3,4,6,5,13,12,14,16,17,18/rA:39cCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.0342,-.6657,0;-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;-1.4146,.298,0;-2.4353,1.3829,0;-2.2495,-2.7509,0;-3.2213,-2.5154,0;-2.8531,-3.1191,0;-1.1219,-1.1579,0;-.5641,-.4955,0;-5.1775,-3.1471,0;

Duplicates CHEMBL108068_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p0.sdf

Formula	C₁₅H₂₁NOS
MW	263.4
InChIKey	JMUFDGSVPLYBAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	2.31
logP	3.5193
PSA	71.55
MR	77.9994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.50963
PM7_Total_Energy_ev	-2784.27099
PM7_Electronic_Energy_ev	-21601.19746
PM7_Dipole_Debye	3.21789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	262.01
PM7_COSMO_Volue_cubic_ang	323.97
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.1075169851380045
OPENEYE_Name	(1~{R},9~{S},15~{R})-15-amino-1-methyl-10-thiatricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CCCCS3)C)N)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@]1(C)CCCCS[C@@H](C2)[C@@H]1N
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
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/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:15,8,9,1,2,10,11,7,3,4,6,5,13,12,14,16,17,18/rA:39cCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.0342,-.6657,0;-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;-1.4146,.298,0;-2.4353,1.3829,0;-2.2495,-2.7509,0;-3.2213,-2.5154,0;-2.8531,-3.1191,0;-1.1219,-1.1579,0;-.5641,-.4955,0;-5.1775,-3.1471,0;
Duplicates	CHEMBL108068_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108068_s0_p0.sdf