CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5339_p7 (2256)

Formula C₁₁H₂₀NO₂S₄

MW 326.52

InChIKey BEZBZIDWLUURMB-NECNPVHGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.8503

PSA 146.1

MR 89.1103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.01928

PM7_Total_Energy_ev -3098.71663

PM7_Electronic_Energy_ev -23183.53492

PM7_Dipole_Debye 2.02499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.137

PM7_LUMO_Energy_ev -4.206

PM7_COSMO_Area_square_ang 294.32

PM7_COSMO_Volue_cubic_ang 363.59

PM7_Electron_Affinity_ev 4.206

PM7_Ionization_Energy_ev 11.137

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -7.6715

PM7_Electronigativity_ev 7.6715

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 8.491114161015727

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

SMILES C1CC([NH+](C1C2C(CSS2)O)C)C3C(CSS3)O

Canonical_SMILES O[C@H]1CSS[C@H]1[C@H]1CC[C@@H]([N@H+]1C)[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/p+1/fC11H20NO2S4/h12H/q+1

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/p+1/t6-,7-,8+,9+,10+,11+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCN+OOSSSSHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;1.0015,0,0;-3.5233,.2384,0;3.4976,3.4187,0;-.3065,.9518,0;1.3133,.9518,0;-2.7126,-.3496,0;2.4961,3.4183,0;-1.9056,.241,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;-3.8813,-1.652,0;2.6768,5.159,0;-3.2169,1.192,0;3.8097,2.467,0;-2.2123,1.1932,0;2.9974,1.8759,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9805,.4407,0;-3.7726,-.195,0;3.9864,3.5236,0;3.4447,3.9159,0;-.5571,1.3845,0;1.7697,.7476,0;-2.377,-.7203,0;2.0068,3.5212,0;-1.655,-.1917,0;1.7329,2.6693,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;-3.726,-2.1273,0;2.272,5.4524,0;.835,1.9145,0;

Duplicates ChEBI5339_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p7.sdf

Formula	C₁₁H₂₀NO₂S₄
MW	326.52
InChIKey	BEZBZIDWLUURMB-NECNPVHGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.8503
PSA	146.1
MR	89.1103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.01928
PM7_Total_Energy_ev	-3098.71663
PM7_Electronic_Energy_ev	-23183.53492
PM7_Dipole_Debye	2.02499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.137
PM7_LUMO_Energy_ev	-4.206
PM7_COSMO_Area_square_ang	294.32
PM7_COSMO_Volue_cubic_ang	363.59
PM7_Electron_Affinity_ev	4.206
PM7_Ionization_Energy_ev	11.137
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-7.6715
PM7_Electronigativity_ev	7.6715
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	8.491114161015727
OPENEYE_Name	(3~{S},4~{S})-3-[(2~{R},5~{R})-5-[(3~{S},4~{S})-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-1-ium-2-yl]dithiolan-4-ol
SMILES	C1CC([NH+](C1C2C(CSS2)O)C)C3C(CSS3)O
Canonical_SMILES	O[C@H]1CSS[C@H]1[C@H]1CC[C@@H]([N@H+]1C)[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/p+1/fC11H20NO2S4/h12H/q+1
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/p+1/t6-,7-,8+,9+,10+,11+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCN+OOSSSSHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;1.0015,0,0;-3.5233,.2384,0;3.4976,3.4187,0;-.3065,.9518,0;1.3133,.9518,0;-2.7126,-.3496,0;2.4961,3.4183,0;-1.9056,.241,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;-3.8813,-1.652,0;2.6768,5.159,0;-3.2169,1.192,0;3.8097,2.467,0;-2.2123,1.1932,0;2.9974,1.8759,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9805,.4407,0;-3.7726,-.195,0;3.9864,3.5236,0;3.4447,3.9159,0;-.5571,1.3845,0;1.7697,.7476,0;-2.377,-.7203,0;2.0068,3.5212,0;-1.655,-.1917,0;1.7329,2.6693,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;-3.726,-2.1273,0;2.272,5.4524,0;.835,1.9145,0;
Duplicates	ChEBI5339_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5339_p7.sdf