CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188418_s0 (102747)

Formula C₁₁H₁₆O₆S

MW 276.3

InChIKey CKMMXVYVYMKBBD-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.271

PSA 101.44

MR 65.7036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.57067

PM7_Total_Energy_ev -3515.45002

PM7_Electronic_Energy_ev -22596.21989

PM7_Dipole_Debye 6.21217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 277.35

PM7_COSMO_Volue_cubic_ang 310.74

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 2.743106647269472

OPENEYE_Name [4-[(3~{S})-3-hydroxybutyl]-2-methoxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1CCC(C)O)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(CC[C@@H](O)C)ccc1OS(=O)(=O)O

InChI 1/C11H16O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C11H16O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/t8-/m0/s1

AuxInfo 1/1/N:7,8,10,9,1,2,3,11,4,5,6,14,12,13,15,16,17,18/E:(13,14,15)/F:7,8,10,9,1,2,3,11,4,5,6,14,15,12,13,16,17,18/E:(14,15)/CRV:18.6/rA:34cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s9;s7s10;;;s11;;s6s8;s5;d12d13s15s17;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;2.3818,-.3797,0;3.2471,-.881,0;4.1124,-1.3822,0;-2.7476,1.0061,0;-3.7527,2.7352,0;3.6111,-2.2475,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.363,-.9496,0;3.8605,-2.6809,0;-4.1132,.8681,0;

Duplicates ChEBI188418_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188418_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188418_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188418_s0.sdf

Formula	C₁₁H₁₆O₆S
MW	276.3
InChIKey	CKMMXVYVYMKBBD-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.271
PSA	101.44
MR	65.7036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.57067
PM7_Total_Energy_ev	-3515.45002
PM7_Electronic_Energy_ev	-22596.21989
PM7_Dipole_Debye	6.21217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	277.35
PM7_COSMO_Volue_cubic_ang	310.74
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	2.743106647269472
OPENEYE_Name	[4-[(3~{S})-3-hydroxybutyl]-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1CCC(C)O)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(CC[C@@H](O)C)ccc1OS(=O)(=O)O
InChI	1/C11H16O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C11H16O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/t8-/m0/s1
AuxInfo	1/1/N:7,8,10,9,1,2,3,11,4,5,6,14,12,13,15,16,17,18/E:(13,14,15)/F:7,8,10,9,1,2,3,11,4,5,6,14,15,12,13,16,17,18/E:(14,15)/CRV:18.6/rA:34cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s9;s7s10;;;s11;;s6s8;s5;d12d13s15s17;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;2.3818,-.3797,0;3.2471,-.881,0;4.1124,-1.3822,0;-2.7476,1.0061,0;-3.7527,2.7352,0;3.6111,-2.2475,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.363,-.9496,0;3.8605,-2.6809,0;-4.1132,.8681,0;
Duplicates	ChEBI188418_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188418_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188418_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188418_s0.sdf