CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9780 (4505)

Formula C₁₃H₁₅O₁₃S

MW 411.31

InChIKey PCNPDUJUHNLVNS-XSSPQMLGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.77

logP -1.1174

PSA 228.89

MR 82.0515

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.49494

PM7_Total_Energy_ev -5816.96528

PM7_Electronic_Energy_ev -43941.99991

PM7_Dipole_Debye 14.17505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.645

PM7_LUMO_Energy_ev 1.525

PM7_COSMO_Area_square_ang 334.57

PM7_COSMO_Volue_cubic_ang 404.57

PM7_Electron_Affinity_ev -1.525

PM7_Ionization_Energy_ev 6.645

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -2.56

PM7_Electronigativity_ev 2.56

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 0.8021542227662178

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate

SMILES c1c(cc(c(c1O)OC2C(C(C(C(O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)O)Oc1c(O)cc(cc1O)C(=O)O

InChI 1/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/fC13H15O13S/h19H/q-1

InChI_3D 1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/m1/s1

AuxInfo 1/1/N:1,2,13,3,4,5,11,9,8,10,6,7,12,19,20,23,22,24,15,21,14,16,17,26,18,25,27/E:(1,2)(5,6)(14,15)(19,20)(21,22,23)/F:1,2,13,3,4,5,11,9,8,10,6,7,12,19,20,23,22,24,21,15,14,16,17,26,18,25,27/E:(1,2)(5,6)(14,15)(21,22,23)/CRV:27.6/rA:42cCCCCCCCCCCCCCO-OOOOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;;d7;;;s11s12;s4;s5;s7;s8;s9;s10;s6s12;s13;s14d16d17s26;s1;s2;s8;s9;s10;s11;s12;s13;s13;s19;s20;s21;s22;s23;s24;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-2.5096,5.9598,0;5.8052,2.3533,0;-1.2256,5.3672,0;-3.1023,4.6758,0;0,2.0104,0;2.5034,.9027,0;1.9143,4.3224,0;5.5111,4.0602,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8244,.5194,0;1.4213,4.2389,0;6.0039,4.1451,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;

Duplicates ChEBI9780

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9780.sdf

Formula	C₁₃H₁₅O₁₃S
MW	411.31
InChIKey	PCNPDUJUHNLVNS-XSSPQMLGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.77
logP	-1.1174
PSA	228.89
MR	82.0515
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.49494
PM7_Total_Energy_ev	-5816.96528
PM7_Electronic_Energy_ev	-43941.99991
PM7_Dipole_Debye	14.17505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.645
PM7_LUMO_Energy_ev	1.525
PM7_COSMO_Area_square_ang	334.57
PM7_COSMO_Volue_cubic_ang	404.57
PM7_Electron_Affinity_ev	-1.525
PM7_Ionization_Energy_ev	6.645
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-2.56
PM7_Electronigativity_ev	2.56
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	0.8021542227662178
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate
SMILES	c1c(cc(c(c1O)OC2C(C(C(C(O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)O)Oc1c(O)cc(cc1O)C(=O)O
InChI	1/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/fC13H15O13S/h19H/q-1
InChI_3D	1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/m1/s1
AuxInfo	1/1/N:1,2,13,3,4,5,11,9,8,10,6,7,12,19,20,23,22,24,15,21,14,16,17,26,18,25,27/E:(1,2)(5,6)(14,15)(19,20)(21,22,23)/F:1,2,13,3,4,5,11,9,8,10,6,7,12,19,20,23,22,24,21,15,14,16,17,26,18,25,27/E:(1,2)(5,6)(14,15)(21,22,23)/CRV:27.6/rA:42cCCCCCCCCCCCCCO-OOOOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;;d7;;;s11s12;s4;s5;s7;s8;s9;s10;s6s12;s13;s14d16d17s26;s1;s2;s8;s9;s10;s11;s12;s13;s13;s19;s20;s21;s22;s23;s24;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-2.5096,5.9598,0;5.8052,2.3533,0;-1.2256,5.3672,0;-3.1023,4.6758,0;0,2.0104,0;2.5034,.9027,0;1.9143,4.3224,0;5.5111,4.0602,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8244,.5194,0;1.4213,4.2389,0;6.0039,4.1451,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;
Duplicates	ChEBI9780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9780.sdf