CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184919 (99606)

Formula C₁₅H₁₄O₆S

MW 322.33

InChIKey MJIBNWPUBVKPJJ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.4701

PSA 109.28

MR 80.1743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.04124

PM7_Total_Energy_ev -3979.52267

PM7_Electronic_Energy_ev -26338.60702

PM7_Dipole_Debye 3.38809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 321.54

PM7_COSMO_Volue_cubic_ang 349.04

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.0999990648002895

OPENEYE_Name [3-[3-(2-hydroxyphenyl)propanoyl]phenyl] hydrogen sulfate

SMILES c1ccc(c(c1)CCC(=O)c2cccc(c2)OS(=O)(=O)O)O

Canonical_SMILES O=C(c1cccc(c1)OS(=O)(=O)O)CCc1ccccc1O

InChI 1/C15H14O6S/c16-14-7-2-1-4-11(14)8-9-15(17)12-5-3-6-13(10-12)21-22(18,19)20/h1-7,10,16H,8-9H2,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H14O6S/c16-14-7-2-1-4-11(14)8-9-15(17)12-5-3-6-13(10-12)21-22(18,19)20/h1-7,10,16H,8-9H2,(H,18,19,20)

AuxInfo 1/1/N:1,2,3,5,4,7,6,14,15,8,10,9,11,12,13,19,16,17,18,20,21,22/E:(18,19,20)/F:1,2,3,5,4,7,6,14,15,8,10,9,11,12,13,19,16,20,17,18,21,22/E:(19,20)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d7s8;d6s10;s9;s10;s13s14;d13;;;s12;;s11;d17d18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s19;s20;/rC:;-.8675,.4975,0;6.0695,2.4899,0;5.2028,2.9887,0;.8675,.4975,0;-.8675,1.5027,0;6.068,1.4847,0;4.333,1.4873,0;4.3345,2.4925,0;.8675,1.5027,0;5.1998,.9783,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.4729,3.995,0;6.5637,-.4077,0;5.5611,-2.1383,0;0,3.0104,0;6.9277,-1.7743,0;5.1971,-.7717,0;6.0624,-1.273,0;0,-.5,0;-1.3001,.2469,0;6.5026,2.7399,0;5.2035,3.4887,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5014,1.2353,0;3.8989,1.2392,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;7.3611,-1.525,0;

Duplicates ChEBI184919

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184919.sdf

Formula	C₁₅H₁₄O₆S
MW	322.33
InChIKey	MJIBNWPUBVKPJJ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.4701
PSA	109.28
MR	80.1743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.04124
PM7_Total_Energy_ev	-3979.52267
PM7_Electronic_Energy_ev	-26338.60702
PM7_Dipole_Debye	3.38809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	321.54
PM7_COSMO_Volue_cubic_ang	349.04
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.0999990648002895
OPENEYE_Name	[3-[3-(2-hydroxyphenyl)propanoyl]phenyl] hydrogen sulfate
SMILES	c1ccc(c(c1)CCC(=O)c2cccc(c2)OS(=O)(=O)O)O
Canonical_SMILES	O=C(c1cccc(c1)OS(=O)(=O)O)CCc1ccccc1O
InChI	1/C15H14O6S/c16-14-7-2-1-4-11(14)8-9-15(17)12-5-3-6-13(10-12)21-22(18,19)20/h1-7,10,16H,8-9H2,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H14O6S/c16-14-7-2-1-4-11(14)8-9-15(17)12-5-3-6-13(10-12)21-22(18,19)20/h1-7,10,16H,8-9H2,(H,18,19,20)
AuxInfo	1/1/N:1,2,3,5,4,7,6,14,15,8,10,9,11,12,13,19,16,17,18,20,21,22/E:(18,19,20)/F:1,2,3,5,4,7,6,14,15,8,10,9,11,12,13,19,16,20,17,18,21,22/E:(19,20)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d7s8;d6s10;s9;s10;s13s14;d13;;;s12;;s11;d17d18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s19;s20;/rC:;-.8675,.4975,0;6.0695,2.4899,0;5.2028,2.9887,0;.8675,.4975,0;-.8675,1.5027,0;6.068,1.4847,0;4.333,1.4873,0;4.3345,2.4925,0;.8675,1.5027,0;5.1998,.9783,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.4729,3.995,0;6.5637,-.4077,0;5.5611,-2.1383,0;0,3.0104,0;6.9277,-1.7743,0;5.1971,-.7717,0;6.0624,-1.273,0;0,-.5,0;-1.3001,.2469,0;6.5026,2.7399,0;5.2035,3.4887,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5014,1.2353,0;3.8989,1.2392,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;7.3611,-1.525,0;
Duplicates	ChEBI184919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184919.sdf