CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34837 (11284)

Formula C₆H₁₁N₂O₄PS₃

MW 302.32

InChIKey MEBQXILRKZHVCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.172

PSA 158.02

MR 69.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.18815

PM7_Total_Energy_ev -3144.90095

PM7_Electronic_Energy_ev -18838.82463

PM7_Dipole_Debye 4.49693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 264.87

PM7_COSMO_Volue_cubic_ang 317.09

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 3.446622534349068

OPENEYE_Name 3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

SMILES c1(nn(c(=O)s1)CSP(=S)(OC)OC)OC

Canonical_SMILES COc1sc(=O)n(n1)CSP(=S)(OC)OC

InChI 1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

InChI_3D 1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

AuxInfo 1/0/N:3,4,5,6,1,2,7,8,9,10,11,12,13,14,16,15/E:(2,3)(11,12)/rA:27nCCCCCCNNOOOOPSSSHHHHHHHHHHH/rB:;;;;;d1;s2s6s7;d2;s1s3;s4;s5;s11s12;d13;s1s2;s6s13;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;1.6198,0,0;-1.6941,-.3608,0;4.242,-5.0004,0;4.6879,-2.2074,0;1.8948,-1.7615,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;-.9512,.3086,0;3.6552,-4.1907,0;3.8782,-2.7942,0;3.0684,-3.381,0;2.2587,-3.9678,0;.8073,.5908,0;2.4816,-2.5713,0;-1.3593,-.7322,0;-2.0288,.0106,0;-2.0655,-.6955,0;4.6469,-4.707,0;3.8372,-5.2938,0;4.5354,-5.4053,0;4.9813,-2.6122,0;4.3945,-1.8025,0;5.0927,-1.914,0;1.4899,-2.0549,0;2.2997,-1.4681,0;

Duplicates ChEBI34837

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34837.sdf

Formula	C₆H₁₁N₂O₄PS₃
MW	302.32
InChIKey	MEBQXILRKZHVCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.172
PSA	158.02
MR	69.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.18815
PM7_Total_Energy_ev	-3144.90095
PM7_Electronic_Energy_ev	-18838.82463
PM7_Dipole_Debye	4.49693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	264.87
PM7_COSMO_Volue_cubic_ang	317.09
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	3.446622534349068
OPENEYE_Name	3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
SMILES	c1(nn(c(=O)s1)CSP(=S)(OC)OC)OC
Canonical_SMILES	COc1sc(=O)n(n1)CSP(=S)(OC)OC
InChI	1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
InChI_3D	1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
AuxInfo	1/0/N:3,4,5,6,1,2,7,8,9,10,11,12,13,14,16,15/E:(2,3)(11,12)/rA:27nCCCCCCNNOOOOPSSSHHHHHHHHHHH/rB:;;;;;d1;s2s6s7;d2;s1s3;s4;s5;s11s12;d13;s1s2;s6s13;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;1.6198,0,0;-1.6941,-.3608,0;4.242,-5.0004,0;4.6879,-2.2074,0;1.8948,-1.7615,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;-.9512,.3086,0;3.6552,-4.1907,0;3.8782,-2.7942,0;3.0684,-3.381,0;2.2587,-3.9678,0;.8073,.5908,0;2.4816,-2.5713,0;-1.3593,-.7322,0;-2.0288,.0106,0;-2.0655,-.6955,0;4.6469,-4.707,0;3.8372,-5.2938,0;4.5354,-5.4053,0;4.9813,-2.6122,0;4.3945,-1.8025,0;5.0927,-1.914,0;1.4899,-2.0549,0;2.2997,-1.4681,0;
Duplicates	ChEBI34837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34837.sdf