CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105258_s0_p0 (5455)

Formula C₁₁H₁₇NOS

MW 211.32

InChIKey XJPUAINIELUZEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.4693

PSA 40.71

MR 63.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.55297

PM7_Total_Energy_ev -2238.14258

PM7_Electronic_Energy_ev -14149.04032

PM7_Dipole_Debye 1.89247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 251.41

PM7_COSMO_Volue_cubic_ang 267.72

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.4549775188323917

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

SMILES c1cscc1C2CN(CCO2)CCC

Canonical_SMILES CCCN1CCO[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

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/t11-/m1/s1

AuxInfo 1/0/N:9,10,1,11,5,7,2,6,3,4,8,12,13,14/rA:31cCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/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;/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;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.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;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL105258_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p0.sdf

Formula	C₁₁H₁₇NOS
MW	211.32
InChIKey	XJPUAINIELUZEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.4693
PSA	40.71
MR	63.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.55297
PM7_Total_Energy_ev	-2238.14258
PM7_Electronic_Energy_ev	-14149.04032
PM7_Dipole_Debye	1.89247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	251.41
PM7_COSMO_Volue_cubic_ang	267.72
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.4549775188323917
OPENEYE_Name	(2~{S},4~{S})-4-propyl-2-(3-thienyl)morpholine
SMILES	c1cscc1C2CN(CCO2)CCC
Canonical_SMILES	CCCN1CCO[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
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/t11-/m1/s1
AuxInfo	1/0/N:9,10,1,11,5,7,2,6,3,4,8,12,13,14/rA:31cCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/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;/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;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.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;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL105258_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105258_s0_p0.sdf