CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5339_p0 (2255)

Formula C₁₁H₁₉NO₂S₄

MW 325.52

InChIKey BEZBZIDWLUURMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6361

PSA 144.9

MR 88.1476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.5296

PM7_Total_Energy_ev -3091.2485

PM7_Electronic_Energy_ev -22584.13016

PM7_Dipole_Debye 0.95804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 298.81

PM7_COSMO_Volue_cubic_ang 364.35

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 2.8960429824561404

OPENEYE_Name (3~{S},4~{S})-3-[(2~{R},5~{R})-5-[(3~{S},4~{S})-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-2-yl]dithiolan-4-ol

SMILES C1CC(N(C1C2C(CSS2)O)C)C3C(CSS3)O

Canonical_SMILES O[C@H]1CSS[C@H]1[C@H]1CC[C@@H](N1C)[C@@H]1SSC[C@@H]1O

InChI 1/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3

InChI_3D 1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:37cCCCCCCCCCCCNOOSSSSHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;;s5s6s11;s7;s8;s3;s4;s9s15;s10s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s13;s14;/rC:;1.0015,0,0;-3.5233,.2384,0;3.8076,2.4645,0;-.3065,.9518,0;1.3133,.9518,0;-2.7126,-.3496,0;2.9971,1.8762,0;-1.9056,.241,0;2.1899,2.4664,0;.4981,3.2926,0;.5008,1.5426,0;-3.8813,-1.652,0;4.1663,.5741,0;-3.2169,1.192,0;3.5008,3.4179,0;-2.2123,1.1932,0;2.4962,3.4188,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9805,.4407,0;-3.7726,-.195,0;4.2648,2.6669,0;4.057,2.0311,0;-.5571,1.3845,0;1.7697,.7476,0;-2.377,-.7203,0;2.6617,1.5053,0;-1.655,-.1917,0;1.7329,2.6693,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;-3.726,-2.1273,0;4.0111,.0988,0;

Duplicates ChEBI5339_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p0.sdf

Formula	C₁₁H₁₉NO₂S₄
MW	325.52
InChIKey	BEZBZIDWLUURMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6361
PSA	144.9
MR	88.1476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.5296
PM7_Total_Energy_ev	-3091.2485
PM7_Electronic_Energy_ev	-22584.13016
PM7_Dipole_Debye	0.95804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	298.81
PM7_COSMO_Volue_cubic_ang	364.35
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	2.8960429824561404
OPENEYE_Name	(3~{S},4~{S})-3-[(2~{R},5~{R})-5-[(3~{S},4~{S})-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-2-yl]dithiolan-4-ol
SMILES	C1CC(N(C1C2C(CSS2)O)C)C3C(CSS3)O
Canonical_SMILES	O[C@H]1CSS[C@H]1[C@H]1CC[C@@H](N1C)[C@@H]1SSC[C@@H]1O
InChI	1/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3
InChI_3D	1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:37cCCCCCCCCCCCNOOSSSSHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;;s5s6s11;s7;s8;s3;s4;s9s15;s10s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s13;s14;/rC:;1.0015,0,0;-3.5233,.2384,0;3.8076,2.4645,0;-.3065,.9518,0;1.3133,.9518,0;-2.7126,-.3496,0;2.9971,1.8762,0;-1.9056,.241,0;2.1899,2.4664,0;.4981,3.2926,0;.5008,1.5426,0;-3.8813,-1.652,0;4.1663,.5741,0;-3.2169,1.192,0;3.5008,3.4179,0;-2.2123,1.1932,0;2.4962,3.4188,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9805,.4407,0;-3.7726,-.195,0;4.2648,2.6669,0;4.057,2.0311,0;-.5571,1.3845,0;1.7697,.7476,0;-2.377,-.7203,0;2.6617,1.5053,0;-1.655,-.1917,0;1.7329,2.6693,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;-3.726,-2.1273,0;4.0111,.0988,0;
Duplicates	ChEBI5339_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p0.sdf