CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100396_s0_p0 (417)

Formula C₁₅H₁₇NOS₂

MW 291.43

InChIKey FPGHAZYRZGGSPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.3277

PSA 79.95

MR 85.0678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.73635

PM7_Total_Energy_ev -2906.41892

PM7_Electronic_Energy_ev -20975.5947

PM7_Dipole_Debye 1.83206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 287.8

PM7_COSMO_Volue_cubic_ang 335.12

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.169432391163093

OPENEYE_Name (3~{R})-3-[5-(2-thienyl)-2-thienyl]quinuclidin-3-ol

SMILES c1cc(sc1)c2ccc(s2)C3(CN4CCC3CC4)O

Canonical_SMILES O[C@]1(CN2CC[C@H]1CC2)c1ccc(s1)c1cccs1

InChI 1/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2

InChI_3D 1S/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,11,12,5,13,14,6,7,8,15,16,17,18,19/E:(5,6)(7,8)/rA:36cCCCCCCCCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;;s9;s10;;s9s10;s8s13s14;s11s12s13;s15;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:.8909,-5.8112,0;1.4499,-4.9802,0;2.0506,-2.89,0;2.0162,-1.8891,0;-.0699,-5.5343,0;.8342,-4.1903,0;1.1099,-3.2291,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;-.1095,-4.5347,0;.4917,-2.4425,0;1.0619,-6.2811,0;1.9496,-4.9627,0;2.4646,-3.1704,0;2.4108,-1.582,0;-.4634,-5.8428,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;2.3541,.8073,0;

Duplicates CHEMBL100396_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.sdf

Formula	C₁₅H₁₇NOS₂
MW	291.43
InChIKey	FPGHAZYRZGGSPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.3277
PSA	79.95
MR	85.0678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.73635
PM7_Total_Energy_ev	-2906.41892
PM7_Electronic_Energy_ev	-20975.5947
PM7_Dipole_Debye	1.83206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	287.8
PM7_COSMO_Volue_cubic_ang	335.12
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.169432391163093
OPENEYE_Name	(3~{R})-3-[5-(2-thienyl)-2-thienyl]quinuclidin-3-ol
SMILES	c1cc(sc1)c2ccc(s2)C3(CN4CCC3CC4)O
Canonical_SMILES	O[C@]1(CN2CC[C@H]1CC2)c1ccc(s1)c1cccs1
InChI	1/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2
InChI_3D	1S/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,11,12,5,13,14,6,7,8,15,16,17,18,19/E:(5,6)(7,8)/rA:36cCCCCCCCCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;;s9;s10;;s9s10;s8s13s14;s11s12s13;s15;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:.8909,-5.8112,0;1.4499,-4.9802,0;2.0506,-2.89,0;2.0162,-1.8891,0;-.0699,-5.5343,0;.8342,-4.1903,0;1.1099,-3.2291,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;-.1095,-4.5347,0;.4917,-2.4425,0;1.0619,-6.2811,0;1.9496,-4.9627,0;2.4646,-3.1704,0;2.4108,-1.582,0;-.4634,-5.8428,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;2.3541,.8073,0;
Duplicates	CHEMBL100396_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.sdf