CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191617_s0_p7 (105397)

Formula C₁₂H₂₁NO₈S

MW 339.36

InChIKey HXMZQSGMNGTGGB-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.13

logP -3.3951

PSA 180.34

MR 77.0889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.46528

PM7_Total_Energy_ev -4481.76698

PM7_Electronic_Energy_ev -32470.44459

PM7_Dipole_Debye 7.48643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 322.41

PM7_COSMO_Volue_cubic_ang 371.14

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.379

PM7_Global_Hardness_ev 4.6895

PM7_Global_Softness_ev 0.21324234993069624

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.172375

PM7_Electrophilicity_ev 2.5469299765433413

OPENEYE_Name (2~{S})-3-[(~{R})-allylsulfinyl]-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]propanoate

SMILES C=CCS(=O)CC(C(=O)[O-])[NH2+]CC1(C(C(C(CO1)O)O)O)O

Canonical_SMILES C=CC[S@@](=O)C[C@H](C(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)/f/h13H

InChI_3D 1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)/p+1/t7-,8+,9+,10+,12+,22-/m1/s1

AuxInfo 1/1/N:1,2,9,4,11,10,12,5,6,7,3,8,13,18,19,20,14,17,21,15,16,22/E:(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCN+OOOO-OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s7;s2;s8;;s3s11;s10s12;d3;;s4s8;s3;s5;s6;s7;s8;s9s11d15;s1;s1;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s18;s19;s20;s21;s13;/rC:5.4661,6.4691,0;4.8263,7.2377,0;1.2256,5.3672,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8408,7.0679,0;1.4725,3.1448,0;2.5096,5.9598,0;2.1639,5.0215,0;1.8182,4.0831,0;1.0558,6.3527,0;2.2156,7.6667,0;0,2.0104,0;.457,4.7274,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.8554,6.8982,0;5.9588,6.554,0;5.2932,6,0;4.9992,7.7069,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;3.9257,6.5752,0;3.756,7.5607,0;1.0033,3.3177,0;1.9417,2.9719,0;2.0405,6.1327,0;2.9788,5.787,0;2.6331,4.8486,0;1.349,4.256,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;2.2874,3.9103,0;

Duplicates ChEBI191617_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p7.sdf

Formula	C₁₂H₂₁NO₈S
MW	339.36
InChIKey	HXMZQSGMNGTGGB-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.13
logP	-3.3951
PSA	180.34
MR	77.0889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.46528
PM7_Total_Energy_ev	-4481.76698
PM7_Electronic_Energy_ev	-32470.44459
PM7_Dipole_Debye	7.48643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	322.41
PM7_COSMO_Volue_cubic_ang	371.14
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.379
PM7_Global_Hardness_ev	4.6895
PM7_Global_Softness_ev	0.21324234993069624
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.172375
PM7_Electrophilicity_ev	2.5469299765433413
OPENEYE_Name	(2~{S})-3-[(~{R})-allylsulfinyl]-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]propanoate
SMILES	C=CCS(=O)CC(C(=O)[O-])[NH2+]CC1(C(C(C(CO1)O)O)O)O
Canonical_SMILES	C=CC[S@@](=O)C[C@H](C(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)/f/h13H
InChI_3D	1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)/p+1/t7-,8+,9+,10+,12+,22-/m1/s1
AuxInfo	1/1/N:1,2,9,4,11,10,12,5,6,7,3,8,13,18,19,20,14,17,21,15,16,22/E:(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCN+OOOO-OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s7;s2;s8;;s3s11;s10s12;d3;;s4s8;s3;s5;s6;s7;s8;s9s11d15;s1;s1;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s18;s19;s20;s21;s13;/rC:5.4661,6.4691,0;4.8263,7.2377,0;1.2256,5.3672,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8408,7.0679,0;1.4725,3.1448,0;2.5096,5.9598,0;2.1639,5.0215,0;1.8182,4.0831,0;1.0558,6.3527,0;2.2156,7.6667,0;0,2.0104,0;.457,4.7274,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.8554,6.8982,0;5.9588,6.554,0;5.2932,6,0;4.9992,7.7069,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;3.9257,6.5752,0;3.756,7.5607,0;1.0033,3.3177,0;1.9417,2.9719,0;2.0405,6.1327,0;2.9788,5.787,0;2.6331,4.8486,0;1.349,4.256,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;2.2874,3.9103,0;
Duplicates	ChEBI191617_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p7.sdf