CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193458 (106797)

Formula C₁₅H₁₄O₇S

MW 338.33

InChIKey BJQPCPCQKQAKRW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 3.1757

PSA 129.51

MR 82.1973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.27042

PM7_Total_Energy_ev -4274.77825

PM7_Electronic_Energy_ev -27813.50412

PM7_Dipole_Debye 4.03963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 336.65

PM7_COSMO_Volue_cubic_ang 364.02

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.9694605730523325

OPENEYE_Name [3-[3-(3,4-dihydroxyphenyl)-3-oxo-propyl]phenyl] hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)CCC(=O)c2ccc(c(c2)O)O

Canonical_SMILES O=C(c1ccc(c(c1)O)O)CCc1cccc(c1)OS(=O)(=O)O

InChI 1/C15H14O7S/c16-13(11-5-7-14(17)15(18)9-11)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,17-18H,4,6H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14O7S/c16-13(11-5-7-14(17)15(18)9-11)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,17-18H,4,6H2,(H,19,20,21)

AuxInfo 1/1/N:1,3,4,14,2,15,5,7,6,9,8,10,13,11,12,16,19,20,17,18,21,22,23/E:(19,20,21)/F:1,3,4,14,2,15,5,7,6,9,8,10,13,11,12,16,19,20,21,17,18,22,23/E:(20,21)/CRV:23.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;s5;s6d11;s8;s9;s13s14;d13;;;s11;s12;;s10;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s19;s20;s21;/rC:-.8675,.4975,0;4.3265,-2.5088,0;;-.8675,1.5027,0;4.3294,-3.5088,0;2.5914,-2.5089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;0,2.0104,0;3.4589,-4.0114,0;2.5855,-3.514,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.366,3.3944,0;-.366,5.1264,0;3.4619,-5.0114,0;1.7195,-4.014,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;4.7596,-2.2588,0;0,-.5,0;-1.3012,1.7514,0;4.7628,-3.7582,0;2.1591,-2.2576,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;3.8956,-5.2601,0;1.7195,-4.514,0;-2.1651,4.5104,0;

Duplicates ChEBI193458

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193458.sdf

Formula	C₁₅H₁₄O₇S
MW	338.33
InChIKey	BJQPCPCQKQAKRW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	3.1757
PSA	129.51
MR	82.1973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.27042
PM7_Total_Energy_ev	-4274.77825
PM7_Electronic_Energy_ev	-27813.50412
PM7_Dipole_Debye	4.03963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	336.65
PM7_COSMO_Volue_cubic_ang	364.02
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.9694605730523325
OPENEYE_Name	[3-[3-(3,4-dihydroxyphenyl)-3-oxo-propyl]phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)CCC(=O)c2ccc(c(c2)O)O
Canonical_SMILES	O=C(c1ccc(c(c1)O)O)CCc1cccc(c1)OS(=O)(=O)O
InChI	1/C15H14O7S/c16-13(11-5-7-14(17)15(18)9-11)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,17-18H,4,6H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14O7S/c16-13(11-5-7-14(17)15(18)9-11)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,17-18H,4,6H2,(H,19,20,21)
AuxInfo	1/1/N:1,3,4,14,2,15,5,7,6,9,8,10,13,11,12,16,19,20,17,18,21,22,23/E:(19,20,21)/F:1,3,4,14,2,15,5,7,6,9,8,10,13,11,12,16,19,20,21,17,18,22,23/E:(20,21)/CRV:23.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;s5;s6d11;s8;s9;s13s14;d13;;;s11;s12;;s10;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s19;s20;s21;/rC:-.8675,.4975,0;4.3265,-2.5088,0;;-.8675,1.5027,0;4.3294,-3.5088,0;2.5914,-2.5089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;0,2.0104,0;3.4589,-4.0114,0;2.5855,-3.514,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.366,3.3944,0;-.366,5.1264,0;3.4619,-5.0114,0;1.7195,-4.014,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;4.7596,-2.2588,0;0,-.5,0;-1.3012,1.7514,0;4.7628,-3.7582,0;2.1591,-2.2576,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;3.8956,-5.2601,0;1.7195,-4.514,0;-2.1651,4.5104,0;
Duplicates	ChEBI193458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193458.sdf