CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191676_s0 (105447)

Formula C₁₄H₂₇NO₁₁S₃

MW 481.55

InChIKey ILRMEXURGOFHMQ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.63

logP 0.8091

PSA 242.31

MR 104.891

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.50779

PM7_Total_Energy_ev -6048.05093

PM7_Electronic_Energy_ev -52791.77319

PM7_Dipole_Debye 11.01841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 390.16

PM7_COSMO_Volue_cubic_ang 515.29

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 3.05758249490957

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-7-methylsulfonyl-~{N}-sulfooxy-heptanimidothioate

SMILES C(=NOS(=O)(=O)O)(CCCCCCS(=O)(=O)C)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/CCCCCCS(=O)(=O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+/t9-,11-,12-,13-,14+/m0/s1

AuxInfo 1/1/N:7,11,12,10,13,8,14,9,5,1,3,2,4,6,15,24,22,21,23,16,17,18,19,25,20,26,27,28,29/E:(20,21)(22,23,24)/F:7,11,12,10,13,8,14,9,5,1,3,2,4,6,15,24,22,21,23,16,17,25,18,19,20,26,27,28,29/E:(20,21)(23,24)/CRV:28.6,29.6/rA:56cCCCCCCCCCCCCCCNOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;w1;;;;;s5s6;s2;s3;s4;s9;;s15;s1s6;s7s14d16d17;d18d19s25s26;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3392,10.7163,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;2.6477,8.8396,0;-.412,3.0398,0;2.0551,10.1237,0;3.9318,9.4323,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;-1.0518,3.8084,0;1.2132,2.441,0;2.9934,9.778,0;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8083,10.5435,0;2.87,10.8892,0;3.512,11.1855,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;3.1169,8.6668,0;2.1786,9.0125,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;

Duplicates ChEBI191676_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191676_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191676_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191676_s0.sdf

Formula	C₁₄H₂₇NO₁₁S₃
MW	481.55
InChIKey	ILRMEXURGOFHMQ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.63
logP	0.8091
PSA	242.31
MR	104.891
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.50779
PM7_Total_Energy_ev	-6048.05093
PM7_Electronic_Energy_ev	-52791.77319
PM7_Dipole_Debye	11.01841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	390.16
PM7_COSMO_Volue_cubic_ang	515.29
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	3.05758249490957
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-7-methylsulfonyl-~{N}-sulfooxy-heptanimidothioate
SMILES	C(=NOS(=O)(=O)O)(CCCCCCS(=O)(=O)C)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/CCCCCCS(=O)(=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+/t9-,11-,12-,13-,14+/m0/s1
AuxInfo	1/1/N:7,11,12,10,13,8,14,9,5,1,3,2,4,6,15,24,22,21,23,16,17,18,19,25,20,26,27,28,29/E:(20,21)(22,23,24)/F:7,11,12,10,13,8,14,9,5,1,3,2,4,6,15,24,22,21,23,16,17,25,18,19,20,26,27,28,29/E:(20,21)(23,24)/CRV:28.6,29.6/rA:56cCCCCCCCCCCCCCCNOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;w1;;;;;s5s6;s2;s3;s4;s9;;s15;s1s6;s7s14d16d17;d18d19s25s26;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3392,10.7163,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;2.6477,8.8396,0;-.412,3.0398,0;2.0551,10.1237,0;3.9318,9.4323,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;-1.0518,3.8084,0;1.2132,2.441,0;2.9934,9.778,0;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8083,10.5435,0;2.87,10.8892,0;3.512,11.1855,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;3.1169,8.6668,0;2.1786,9.0125,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;
Duplicates	ChEBI191676_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191676_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191676_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191676_s0.sdf