CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36392_p0 (11809)

Formula C₄H₉NS

MW 103.18

InChIKey BRNULMACUQOKMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.6516

PSA 37.33

MR 33.5357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.1035

PM7_Total_Energy_ev -975.96191

PM7_Electronic_Energy_ev -4260.99409

PM7_Dipole_Debye 1.20246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 133.42

PM7_COSMO_Volue_cubic_ang 129.53

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.1405041928721174

OPENEYE_Name thiomorpholine

SMILES C1CSCCN1

Canonical_SMILES C1CNCCS1

InChI 1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2

InChI_3D 1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:15nCCCCNSHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;-.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;2.2272,.9174,0;.8675,-.9975,0;

Duplicates ChEBI36392_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p0.sdf

Formula	C₄H₉NS
MW	103.18
InChIKey	BRNULMACUQOKMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.6516
PSA	37.33
MR	33.5357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.1035
PM7_Total_Energy_ev	-975.96191
PM7_Electronic_Energy_ev	-4260.99409
PM7_Dipole_Debye	1.20246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	133.42
PM7_COSMO_Volue_cubic_ang	129.53
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.1405041928721174
OPENEYE_Name	thiomorpholine
SMILES	C1CSCCN1
Canonical_SMILES	C1CNCCS1
InChI	1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
InChI_3D	1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:15nCCCCNSHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;-.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;2.2272,.9174,0;.8675,-.9975,0;
Duplicates	ChEBI36392_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p0.sdf