CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106322_s0_p0 (6648)

Formula C₅H₁₀N₂S

MW 130.21

InChIKey BATVOUKHGLKDGQ-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.9624

PSA 63.68

MR 41.3444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.11688

PM7_Total_Energy_ev -1298.534

PM7_Electronic_Energy_ev -6256.47866

PM7_Dipole_Debye 1.90367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 158.83

PM7_COSMO_Volue_cubic_ang 157.35

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.5647166945706767

OPENEYE_Name (6~{R})-6-methyl-5,6-dihydro-4~{H}-1,3-thiazin-2-amine

SMILES C1(=NCCC(S1)C)N

Canonical_SMILES C[C@@H]1CCN=C(S1)N

InChI 1/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m1/s1

AuxInfo 1/1/N:5,2,3,4,1,7,6,8/F:m/rA:18cCCCCCNNSHHHHHHHHHH/rB:;s2;s2;s4;d1s3;s1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s7;s7;/rC:1.735,1.0052,0;;.8675,-.4975,0;0,1.0052,0;-.605,2.6473,0;1.735,0,0;2.6025,1.5026,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.4922,.9174,0;-.1358,2.8202,0;-1.0742,2.4744,0;-.7779,3.1165,0;2.604,2.0026,0;3.0348,1.2514,0;

Duplicates CHEMBL106322_s0_p0;CHEMBL1255839_m1_s0_p0;CHEMBL1411552_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106322_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106322_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106322_s0_p0.sdf

Formula	C₅H₁₀N₂S
MW	130.21
InChIKey	BATVOUKHGLKDGQ-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.9624
PSA	63.68
MR	41.3444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.11688
PM7_Total_Energy_ev	-1298.534
PM7_Electronic_Energy_ev	-6256.47866
PM7_Dipole_Debye	1.90367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	158.83
PM7_COSMO_Volue_cubic_ang	157.35
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.5647166945706767
OPENEYE_Name	(6~{R})-6-methyl-5,6-dihydro-4~{H}-1,3-thiazin-2-amine
SMILES	C1(=NCCC(S1)C)N
Canonical_SMILES	C[C@@H]1CCN=C(S1)N
InChI	1/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m1/s1
AuxInfo	1/1/N:5,2,3,4,1,7,6,8/F:m/rA:18cCCCCCNNSHHHHHHHHHH/rB:;s2;s2;s4;d1s3;s1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s7;s7;/rC:1.735,1.0052,0;;.8675,-.4975,0;0,1.0052,0;-.605,2.6473,0;1.735,0,0;2.6025,1.5026,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.4922,.9174,0;-.1358,2.8202,0;-1.0742,2.4744,0;-.7779,3.1165,0;2.604,2.0026,0;3.0348,1.2514,0;
Duplicates	CHEMBL106322_s0_p0;CHEMBL1255839_m1_s0_p0;CHEMBL1411552_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106322_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106322_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106322_s0_p0.sdf