CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191617_s0_p0 (105396)

Formula C₁₂H₂₁NO₈S

MW 339.36

InChIKey HXMZQSGMNGTGGB-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

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 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -6.5

logP -1.978

PSA 175.76

MR 75.8312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.24656

PM7_Total_Energy_ev -4482.19391

PM7_Electronic_Energy_ev -31600.88305

PM7_Dipole_Debye 3.18611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 338.28

PM7_COSMO_Volue_cubic_ang 380.03

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.085284854591003

OPENEYE_Name (2~{S})-3-[(~{R})-allylsulfinyl]-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]propanoic acid

SMILES C=CCS(=O)CC(C(=O)O)NCC1(C(C(C(CO1)O)O)O)O

Canonical_SMILES C=CC[S@@](=O)C[C@H](C(=O)O)NC[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/h17H

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)/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:1,2,9,4,11,10,12,5,6,7,3,8,13,18,19,20,17,14,21,15,16,22/rA:43cCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;s20;s21;/rC:3.1446,8.742,0;2.376,8.1022,0;.5387,5.6203,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.5458,7.1167,0;1.4725,3.1448,0;1.947,5.4915,0;1.1784,4.8517,0;1.8182,4.0831,0;-.4468,5.4505,0;3.6539,5.7855,0;0,2.0104,0;.8844,6.5586,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.7156,6.1312,0;3.0597,9.2347,0;3.6138,8.5691,0;1.9069,8.2751,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.0531,7.0318,0;3.0385,7.2016,0;1.0033,3.3177,0;1.9417,2.9719,0;2.2669,5.1072,0;1.6271,5.8758,0;.7942,4.5318,0;2.311,4.168,0;.5645,6.9429,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;

Duplicates ChEBI191617_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p0.sdf

Formula	C₁₂H₂₁NO₈S
MW	339.36
InChIKey	HXMZQSGMNGTGGB-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
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	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-6.5
logP	-1.978
PSA	175.76
MR	75.8312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.24656
PM7_Total_Energy_ev	-4482.19391
PM7_Electronic_Energy_ev	-31600.88305
PM7_Dipole_Debye	3.18611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	338.28
PM7_COSMO_Volue_cubic_ang	380.03
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.085284854591003
OPENEYE_Name	(2~{S})-3-[(~{R})-allylsulfinyl]-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]propanoic acid
SMILES	C=CCS(=O)CC(C(=O)O)NCC1(C(C(C(CO1)O)O)O)O
Canonical_SMILES	C=CC[S@@](=O)C[C@H](C(=O)O)NC[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/h17H
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)/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:1,2,9,4,11,10,12,5,6,7,3,8,13,18,19,20,17,14,21,15,16,22/rA:43cCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;s20;s21;/rC:3.1446,8.742,0;2.376,8.1022,0;.5387,5.6203,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.5458,7.1167,0;1.4725,3.1448,0;1.947,5.4915,0;1.1784,4.8517,0;1.8182,4.0831,0;-.4468,5.4505,0;3.6539,5.7855,0;0,2.0104,0;.8844,6.5586,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.7156,6.1312,0;3.0597,9.2347,0;3.6138,8.5691,0;1.9069,8.2751,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.0531,7.0318,0;3.0385,7.2016,0;1.0033,3.3177,0;1.9417,2.9719,0;2.2669,5.1072,0;1.6271,5.8758,0;.7942,4.5318,0;2.311,4.168,0;.5645,6.9429,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;
Duplicates	ChEBI191617_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191617_s0_p0.sdf