CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9151_s0 (4125)

Formula C₁₄H₁₉NO₁₀S₂

MW 425.42

InChIKey WWBNBPSEKLOHJU-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.8

logP -0.3185

PSA 220.02

MR 93.595

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.8251

PM7_Total_Energy_ev -5467.10443

PM7_Electronic_Energy_ev -44368.91482

PM7_Dipole_Debye 9.68988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 339.98

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.3343569576751477

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

SMILES c1cc(ccc1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,11,7,9,8,10,12,15,23,19,21,20,22,16,17,24,18,25,26,27/E:(1,2)(3,4)(21,22,23)/F:1,2,3,4,13,14,5,6,11,7,9,8,10,12,15,23,19,21,20,22,24,16,17,18,25,26,27/E:(1,2)(3,4)(22,23)/CRV:27.6/rA:46cCCCCCCCCCCCCCCNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s7;s11;w7;;;s11s12;s6;s8;s9;s10;s14;;s15;s7s12;d16d17s24s25;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;/rC:3.8761,4.6544,0;2.2481,5.2542,0;4.2236,5.5976,0;2.5956,6.1974,0;2.8901,4.4875,0;3.5851,6.3739,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;5.2323,1.8832,0;3.6952,.6037,0;0,2.0104,0;3.9309,7.3123,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1035,.4749,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.1955,4.2697,0;1.7555,5.1686,0;4.7166,5.6811,0;2.2746,6.5808,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0752,3.722,0;3.0136,3.3763,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.4236,7.3972,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;

Duplicates ChEBI9151_s0;ChEBI189937

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9151_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9151_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9151_s0.sdf

Formula	C₁₄H₁₉NO₁₀S₂
MW	425.42
InChIKey	WWBNBPSEKLOHJU-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.8
logP	-0.3185
PSA	220.02
MR	93.595
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.8251
PM7_Total_Energy_ev	-5467.10443
PM7_Electronic_Energy_ev	-44368.91482
PM7_Dipole_Debye	9.68988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	339.98
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.3343569576751477
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-2-(4-hydroxyphenyl)-~{N}-sulfooxy-ethanimidothioate
SMILES	c1cc(ccc1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,11,7,9,8,10,12,15,23,19,21,20,22,16,17,24,18,25,26,27/E:(1,2)(3,4)(21,22,23)/F:1,2,3,4,13,14,5,6,11,7,9,8,10,12,15,23,19,21,20,22,24,16,17,18,25,26,27/E:(1,2)(3,4)(22,23)/CRV:27.6/rA:46cCCCCCCCCCCCCCCNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s5s7;s11;w7;;;s11s12;s6;s8;s9;s10;s14;;s15;s7s12;d16d17s24s25;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;/rC:3.8761,4.6544,0;2.2481,5.2542,0;4.2236,5.5976,0;2.5956,6.1974,0;2.8901,4.4875,0;3.5851,6.3739,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;5.2323,1.8832,0;3.6952,.6037,0;0,2.0104,0;3.9309,7.3123,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1035,.4749,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.1955,4.2697,0;1.7555,5.1686,0;4.7166,5.6811,0;2.2746,6.5808,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0752,3.722,0;3.0136,3.3763,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.4236,7.3972,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;
Duplicates	ChEBI9151_s0;ChEBI189937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9151_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9151_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9151_s0.sdf