CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103428_p7 (3537)

Formula C₁₃H₂₈N₂S

MW 244.44

InChIKey LXFXJXKHUYWETH-GOLVKSHTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 0.8922

PSA 34.18

MR 79.6354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 339.65093

PM7_Total_Energy_ev -2508.70549

PM7_Electronic_Energy_ev -19253.05324

PM7_Dipole_Debye 24.83437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.887

PM7_LUMO_Energy_ev -7.114

PM7_COSMO_Area_square_ang 297.19

PM7_COSMO_Volue_cubic_ang 340.32

PM7_Electron_Affinity_ev 7.114

PM7_Ionization_Energy_ev 12.887

PM7_Energy_Gap_ev 5.773

PM7_Global_Hardness_ev 2.8865

PM7_Global_Softness_ev 0.3464403256539061

PM7_Chemical_Potential_ev -10.0005

PM7_Electronigativity_ev 10.0005

PM7_Back_Donation_Energy_ev -0.721625

PM7_Electrophilicity_ev 17.323748527628617

OPENEYE_Name dimethyl-[3-[(2~{R})-8-thia-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium

SMILES C1C[NH+](CC12CCSCC2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[N@H+]1CCC2(C1)CCSCC2)C

InChI 1/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3/p+2/fC13H28N2S/h14-15H/q+2

InChI_3D 1S/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3/p+2

AuxInfo 1/1/N:9,10,11,1,2,3,13,12,4,6,7,5,8,15,14,16/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s3;s1s2s3s5;;;;s11;s11;s4s5s12;s9s10s13;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;3.5552,5.3615,0;4.7374,6.1376,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;;2.8227,-1.2739,0;2.1853,-1.0704,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;3.6387,3.3016,0;4.6179,3.0986,0;3.4357,2.3225,0;4.4149,2.1194,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;

Duplicates CHEMBL103428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p7.sdf

Formula	C₁₃H₂₈N₂S
MW	244.44
InChIKey	LXFXJXKHUYWETH-GOLVKSHTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	0.8922
PSA	34.18
MR	79.6354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	339.65093
PM7_Total_Energy_ev	-2508.70549
PM7_Electronic_Energy_ev	-19253.05324
PM7_Dipole_Debye	24.83437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.887
PM7_LUMO_Energy_ev	-7.114
PM7_COSMO_Area_square_ang	297.19
PM7_COSMO_Volue_cubic_ang	340.32
PM7_Electron_Affinity_ev	7.114
PM7_Ionization_Energy_ev	12.887
PM7_Energy_Gap_ev	5.773
PM7_Global_Hardness_ev	2.8865
PM7_Global_Softness_ev	0.3464403256539061
PM7_Chemical_Potential_ev	-10.0005
PM7_Electronigativity_ev	10.0005
PM7_Back_Donation_Energy_ev	-0.721625
PM7_Electrophilicity_ev	17.323748527628617
OPENEYE_Name	dimethyl-[3-[(2~{R})-8-thia-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium
SMILES	C1C[NH+](CC12CCSCC2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[N@H+]1CCC2(C1)CCSCC2)C
InChI	1/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3/p+2/fC13H28N2S/h14-15H/q+2
InChI_3D	1S/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3/p+2
AuxInfo	1/1/N:9,10,11,1,2,3,13,12,4,6,7,5,8,15,14,16/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s3;s1s2s3s5;;;;s11;s11;s4s5s12;s9s10s13;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;3.5552,5.3615,0;4.7374,6.1376,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;;2.8227,-1.2739,0;2.1853,-1.0704,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;3.6387,3.3016,0;4.6179,3.0986,0;3.4357,2.3225,0;4.4149,2.1194,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;
Duplicates	CHEMBL103428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p7.sdf