CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100396_s0_p7 (418)

Formula C₁₅H₁₈NOS₂

MW 292.43

InChIKey FPGHAZYRZGGSPR-UYRRMLQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.5419

PSA 81.15

MR 86.0305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.05197

PM7_Total_Energy_ev -2913.39179

PM7_Electronic_Energy_ev -21309.33138

PM7_Dipole_Debye 15.1343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.175

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 290.23

PM7_COSMO_Volue_cubic_ang 338.03

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 11.175

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -7.4485

PM7_Electronigativity_ev 7.4485

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 7.4440027170267005

OPENEYE_Name (3~{R})-3-[5-(2-thienyl)-2-thienyl]quinuclidin-1-ium-3-ol

SMILES c1cc(sc1)c2ccc(s2)C3(C[NH+]4CCC3CC4)O

Canonical_SMILES O[C@]1(C[N@@H+]2CC[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/p+1/fC15H18NOS2/h16H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+OSSHHHHHHHHHHHHHHHHHH/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;s16;/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;-.7521,2.6473,0;

Duplicates CHEMBL100396_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.sdf

Formula	C₁₅H₁₈NOS₂
MW	292.43
InChIKey	FPGHAZYRZGGSPR-UYRRMLQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.5419
PSA	81.15
MR	86.0305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.05197
PM7_Total_Energy_ev	-2913.39179
PM7_Electronic_Energy_ev	-21309.33138
PM7_Dipole_Debye	15.1343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.175
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	290.23
PM7_COSMO_Volue_cubic_ang	338.03
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	11.175
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-7.4485
PM7_Electronigativity_ev	7.4485
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	7.4440027170267005
OPENEYE_Name	(3~{R})-3-[5-(2-thienyl)-2-thienyl]quinuclidin-1-ium-3-ol
SMILES	c1cc(sc1)c2ccc(s2)C3(C[NH+]4CCC3CC4)O
Canonical_SMILES	O[C@]1(C[N@@H+]2CC[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/p+1/fC15H18NOS2/h16H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+OSSHHHHHHHHHHHHHHHHHH/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;s16;/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;-.7521,2.6473,0;
Duplicates	CHEMBL100396_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.sdf