CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105258_s0_p7 (5456)

Formula C₁₁H₁₈NOS

MW 212.33

InChIKey XJPUAINIELUZEP-DVJDHVDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.6835

PSA 41.91

MR 64.8717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.45631

PM7_Total_Energy_ev -2245.39215

PM7_Electronic_Energy_ev -14461.66856

PM7_Dipole_Debye 9.60483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.69

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 254.06

PM7_COSMO_Volue_cubic_ang 272.27

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 11.69

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -7.7985

PM7_Electronigativity_ev 7.7985

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 7.814030868559682

OPENEYE_Name (2~{S},4~{S})-4-propyl-2-(3-thienyl)morpholin-4-ium

SMILES c1cscc1C2C[NH+](CCO2)CCC

Canonical_SMILES CCC[N@H+]1CCO[C@H](C1)c1cscc1

InChI 1/C11H17NOS/c1-2-4-12-5-6-13-11(8-12)10-3-7-14-9-10/h3,7,9,11H,2,4-6,8H2,1H3/p+1/fC11H18NOS/h12H/q+1

InChI_3D 1S/C11H17NOS/c1-2-4-12-5-6-13-11(8-12)10-3-7-14-9-10/h3,7,9,11H,2,4-6,8H2,1H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:9,10,1,11,5,7,2,6,3,4,8,12,13,14/F:m/rA:32cCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;s4s6;;s9;s10;s5s6s11;s7s8;s2s3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:4.1788,1.3931,0;5.0601,.9207,0;3.894,-.2037,0;3.4578,.6979,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;4.889,-.065,0;4.1102,1.8884,0;5.5095,1.1397,0;3.6583,-.6446,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL105258_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p7.sdf

Formula	C₁₁H₁₈NOS
MW	212.33
InChIKey	XJPUAINIELUZEP-DVJDHVDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.6835
PSA	41.91
MR	64.8717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.45631
PM7_Total_Energy_ev	-2245.39215
PM7_Electronic_Energy_ev	-14461.66856
PM7_Dipole_Debye	9.60483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.69
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	254.06
PM7_COSMO_Volue_cubic_ang	272.27
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	11.69
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-7.7985
PM7_Electronigativity_ev	7.7985
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	7.814030868559682
OPENEYE_Name	(2~{S},4~{S})-4-propyl-2-(3-thienyl)morpholin-4-ium
SMILES	c1cscc1C2C[NH+](CCO2)CCC
Canonical_SMILES	CCC[N@H+]1CCO[C@H](C1)c1cscc1
InChI	1/C11H17NOS/c1-2-4-12-5-6-13-11(8-12)10-3-7-14-9-10/h3,7,9,11H,2,4-6,8H2,1H3/p+1/fC11H18NOS/h12H/q+1
InChI_3D	1S/C11H17NOS/c1-2-4-12-5-6-13-11(8-12)10-3-7-14-9-10/h3,7,9,11H,2,4-6,8H2,1H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:9,10,1,11,5,7,2,6,3,4,8,12,13,14/F:m/rA:32cCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;s4s6;;s9;s10;s5s6s11;s7s8;s2s3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:4.1788,1.3931,0;5.0601,.9207,0;3.894,-.2037,0;3.4578,.6979,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;4.889,-.065,0;4.1102,1.8884,0;5.5095,1.1397,0;3.6583,-.6446,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL105258_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p7.sdf