CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193888_s0 (107214)

Formula C₁₄H₁₈O₉S

MW 362.35

InChIKey STOVQMXFUWEDMB-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 2.641

PSA 158.97

MR 83.8656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.4099

PM7_Total_Energy_ev -4796.91408

PM7_Electronic_Energy_ev -35482.07827

PM7_Dipole_Debye 8.21289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 336.67

PM7_COSMO_Volue_cubic_ang 390.94

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.9679619590507214

OPENEYE_Name (2~{S})-2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2-sulfooxy-acetic acid

SMILES c1c(c(c(c(c1O)C(C(=O)O)OS(=O)(=O)O)OC)CC=C(C)C)O

Canonical_SMILES COc1c(CC=C(C)C)c(O)cc(c1[C@@H](C(=O)O)OS(=O)(=O)O)O

InChI 1/C14H18O9S/c1-7(2)4-5-8-9(15)6-10(16)11(12(8)22-3)13(14(17)18)23-24(19,20)21/h4,6,13,15-16H,5H2,1-3H3,(H,17,18)(H,19,20,21)/f/h17,19H

InChI_3D 1S/C14H18O9S/c1-7(2)4-5-8-9(15)6-10(16)11(12(8)22-3)13(14(17)18)23-24(19,20)21/h4,6,13,15-16H,5H2,1-3H3,(H,17,18)(H,19,20,21)/t13-/m0/s1

AuxInfo 1/1/N:10,11,12,7,13,1,8,2,4,5,3,6,14,9,18,19,15,20,16,17,21,22,23,24/E:(1,2)(17,18)(19,20,21)/F:10,11,12,7,13,1,8,2,4,5,3,6,14,9,18,19,20,15,21,16,17,22,23,24/E:(1,2)(20,21)/CRV:24.6/rA:42cCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s8;s8;;s2s7;s3s9;d9;;;s4;s5;s9;;s6s12;s14;d16d17s21s23;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;3.2531,2.8707,0;-4.3345,2.4925,0;-3.4641,.995,0;-.866,3.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;4.1177,2.3681,0;2.2582,4.6057,0;.5232,3.6108,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.2561,3.8707,0;.8933,4.9757,0;0,3.0104,0;1.8882,3.2407,0;1.3907,4.1082,0;0,-.5,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;2.6343,1.9395,0;-1.7321,-.5038,0;2.1662,.2456,0;3.6898,4.1194,0;1.1446,5.408,0;

Duplicates ChEBI193888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193888_s0.sdf

Formula	C₁₄H₁₈O₉S
MW	362.35
InChIKey	STOVQMXFUWEDMB-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	2.641
PSA	158.97
MR	83.8656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.4099
PM7_Total_Energy_ev	-4796.91408
PM7_Electronic_Energy_ev	-35482.07827
PM7_Dipole_Debye	8.21289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	336.67
PM7_COSMO_Volue_cubic_ang	390.94
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.9679619590507214
OPENEYE_Name	(2~{S})-2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2-sulfooxy-acetic acid
SMILES	c1c(c(c(c(c1O)C(C(=O)O)OS(=O)(=O)O)OC)CC=C(C)C)O
Canonical_SMILES	COc1c(CC=C(C)C)c(O)cc(c1[C@@H](C(=O)O)OS(=O)(=O)O)O
InChI	1/C14H18O9S/c1-7(2)4-5-8-9(15)6-10(16)11(12(8)22-3)13(14(17)18)23-24(19,20)21/h4,6,13,15-16H,5H2,1-3H3,(H,17,18)(H,19,20,21)/f/h17,19H
InChI_3D	1S/C14H18O9S/c1-7(2)4-5-8-9(15)6-10(16)11(12(8)22-3)13(14(17)18)23-24(19,20)21/h4,6,13,15-16H,5H2,1-3H3,(H,17,18)(H,19,20,21)/t13-/m0/s1
AuxInfo	1/1/N:10,11,12,7,13,1,8,2,4,5,3,6,14,9,18,19,15,20,16,17,21,22,23,24/E:(1,2)(17,18)(19,20,21)/F:10,11,12,7,13,1,8,2,4,5,3,6,14,9,18,19,20,15,21,16,17,22,23,24/E:(1,2)(20,21)/CRV:24.6/rA:42cCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s8;s8;;s2s7;s3s9;d9;;;s4;s5;s9;;s6s12;s14;d16d17s21s23;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;3.2531,2.8707,0;-4.3345,2.4925,0;-3.4641,.995,0;-.866,3.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;4.1177,2.3681,0;2.2582,4.6057,0;.5232,3.6108,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.2561,3.8707,0;.8933,4.9757,0;0,3.0104,0;1.8882,3.2407,0;1.3907,4.1082,0;0,-.5,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;2.6343,1.9395,0;-1.7321,-.5038,0;2.1662,.2456,0;3.6898,4.1194,0;1.1446,5.408,0;
Duplicates	ChEBI193888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193888_s0.sdf