CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103441_p7 (3545)

Formula C₁₅H₂₂NS₂

MW 280.47

InChIKey VTSGZNIOFXBPQI-OFTFDXOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 2.8897

PSA 60.92

MR 84.6447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.37361

PM7_Total_Energy_ev -2672.34191

PM7_Electronic_Energy_ev -19164.39957

PM7_Dipole_Debye 5.94131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.59

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 331.11

PM7_COSMO_Volue_cubic_ang 367.92

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 11.59

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -7.627

PM7_Electronigativity_ev 7.627

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 7.339279460005047

OPENEYE_Name (~{R})-propyl-[2-(2-thienyl)ethyl]-[2-(3-thienyl)ethyl]ammonium

SMILES c1cc(sc1)CC[NH+](CCc2ccsc2)CCC

Canonical_SMILES CCC[N@H+](CCc1cscc1)CCc1cccs1

InChI 1/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3/p+1/fC15H22NS2/h16H/q+1

InChI_3D 1S/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3/p+1

AuxInfo 1/1/N:9,12,1,2,10,11,3,15,13,14,4,5,6,7,8,16,17,18/F:m/rA:40cCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3d6;d2;;s7;s8;s9;s10;s11;s12;s13s14s15;s5s6;s4s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;1.0015,0,0;6.0727,4.3941,0;-.3065,.9518,0;7.0727,4.3913,0;6.5718,2.8509,0;5.7631,3.4417,0;1.3133,.9518,0;1.9855,5.3731,0;4.8116,3.134,0;2.2648,1.2595,0;2.2932,4.4216,0;3.8601,2.8263,0;3.2163,1.5672,0;2.6009,3.4701,0;2.9086,2.5187,0;7.3849,3.4409,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;5.7794,4.7991,0;-.7821,1.1061,0;7.3665,4.7959,0;6.571,2.3509,0;1.5098,5.2193,0;2.4613,5.527,0;1.8317,5.8489,0;4.9654,2.6583,0;4.6577,3.6098,0;2.1109,1.7352,0;2.4186,.7837,0;2.769,4.5755,0;1.8175,4.2678,0;4.0139,2.3506,0;3.7062,3.3021,0;3.3701,1.0914,0;3.692,1.721,0;3.0767,3.624,0;2.1252,3.3163,0;2.4328,2.3648,0;

Duplicates CHEMBL103441_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p7.sdf

Formula	C₁₅H₂₂NS₂
MW	280.47
InChIKey	VTSGZNIOFXBPQI-OFTFDXOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	2.8897
PSA	60.92
MR	84.6447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.37361
PM7_Total_Energy_ev	-2672.34191
PM7_Electronic_Energy_ev	-19164.39957
PM7_Dipole_Debye	5.94131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.59
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	331.11
PM7_COSMO_Volue_cubic_ang	367.92
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	11.59
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-7.627
PM7_Electronigativity_ev	7.627
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	7.339279460005047
OPENEYE_Name	(~{R})-propyl-[2-(2-thienyl)ethyl]-[2-(3-thienyl)ethyl]ammonium
SMILES	c1cc(sc1)CC[NH+](CCc2ccsc2)CCC
Canonical_SMILES	CCC[N@H+](CCc1cscc1)CCc1cccs1
InChI	1/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3/p+1/fC15H22NS2/h16H/q+1
InChI_3D	1S/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3/p+1
AuxInfo	1/1/N:9,12,1,2,10,11,3,15,13,14,4,5,6,7,8,16,17,18/F:m/rA:40cCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3d6;d2;;s7;s8;s9;s10;s11;s12;s13s14s15;s5s6;s4s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;1.0015,0,0;6.0727,4.3941,0;-.3065,.9518,0;7.0727,4.3913,0;6.5718,2.8509,0;5.7631,3.4417,0;1.3133,.9518,0;1.9855,5.3731,0;4.8116,3.134,0;2.2648,1.2595,0;2.2932,4.4216,0;3.8601,2.8263,0;3.2163,1.5672,0;2.6009,3.4701,0;2.9086,2.5187,0;7.3849,3.4409,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;5.7794,4.7991,0;-.7821,1.1061,0;7.3665,4.7959,0;6.571,2.3509,0;1.5098,5.2193,0;2.4613,5.527,0;1.8317,5.8489,0;4.9654,2.6583,0;4.6577,3.6098,0;2.1109,1.7352,0;2.4186,.7837,0;2.769,4.5755,0;1.8175,4.2678,0;4.0139,2.3506,0;3.7062,3.3021,0;3.3701,1.0914,0;3.692,1.721,0;3.0767,3.624,0;2.1252,3.3163,0;2.4328,2.3648,0;
Duplicates	CHEMBL103441_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p7.sdf