CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184775_s0 (99471)

Formula C₁₅H₁₄O₇S

MW 338.33

InChIKey YSRYNIFOVNPRCS-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 1

Chiral_Centers 1

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 -0.07

logP 3.3121

PSA 129.51

MR 81.5973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.08598

PM7_Total_Energy_ev -4274.63291

PM7_Electronic_Energy_ev -29141.84419

PM7_Dipole_Debye 9.00809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 324.15

PM7_COSMO_Volue_cubic_ang 358.97

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -5.519

PM7_Electronigativity_ev 5.519

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 3.6768905118300337

OPENEYE_Name [(1~{S})-3-(3,4-dihydroxyphenyl)-3-oxo-1-phenyl-propyl] hydrogen sulfate

SMILES c1ccc(cc1)C(CC(=O)c2ccc(c(c2)O)O)OS(=O)(=O)O

Canonical_SMILES O=C(c1ccc(c(c1)O)O)C[C@@H](c1ccccc1)OS(=O)(=O)O

InChI 1/C15H14O7S/c16-12-7-6-11(8-14(12)18)13(17)9-15(22-23(19,20)21)10-4-2-1-3-5-10/h1-8,15-16,18H,9H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14O7S/c16-12-7-6-11(8-14(12)18)13(17)9-15(22-23(19,20)21)10-4-2-1-3-5-10/h1-8,15-16,18H,9H2,(H,19,20,21)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,14,10,9,11,13,12,15,19,16,20,17,18,21,22,23/E:(2,3)(4,5)(19,20,21)/F:1,2,3,5,6,4,7,8,14,10,9,11,13,12,15,19,16,20,21,17,18,22,23/E:(2,3)(4,5)(20,21)/CRV:23.6/rA:37cCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;s13;s10s14;d13;;;s11;s12;;s15;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,7.2604,0;-.8675,1.5027,0;.8675,1.5027,0;1.7313,7.7642,0;1.7373,5.7591,0;.866,6.2604,0;0,2.0104,0;2.6026,7.2629,0;2.61,6.2578,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;-.866,6.2604,0;-2,2.7604,0;-2,4.7604,0;3.4664,7.7667,0;3.4767,5.759,0;-3,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.5098,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,8.2642,0;1.7365,5.2591,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;3.4642,8.2667,0;3.9094,6.0096,0;-3.25,3.3274,0;

Duplicates ChEBI184775_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184775_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184775_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184775_s0.sdf

Formula	C₁₅H₁₄O₇S
MW	338.33
InChIKey	YSRYNIFOVNPRCS-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	1
Chiral_Centers	1
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	-0.07
logP	3.3121
PSA	129.51
MR	81.5973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.08598
PM7_Total_Energy_ev	-4274.63291
PM7_Electronic_Energy_ev	-29141.84419
PM7_Dipole_Debye	9.00809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	324.15
PM7_COSMO_Volue_cubic_ang	358.97
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-5.519
PM7_Electronigativity_ev	5.519
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	3.6768905118300337
OPENEYE_Name	[(1~{S})-3-(3,4-dihydroxyphenyl)-3-oxo-1-phenyl-propyl] hydrogen sulfate
SMILES	c1ccc(cc1)C(CC(=O)c2ccc(c(c2)O)O)OS(=O)(=O)O
Canonical_SMILES	O=C(c1ccc(c(c1)O)O)C[C@@H](c1ccccc1)OS(=O)(=O)O
InChI	1/C15H14O7S/c16-12-7-6-11(8-14(12)18)13(17)9-15(22-23(19,20)21)10-4-2-1-3-5-10/h1-8,15-16,18H,9H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14O7S/c16-12-7-6-11(8-14(12)18)13(17)9-15(22-23(19,20)21)10-4-2-1-3-5-10/h1-8,15-16,18H,9H2,(H,19,20,21)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,14,10,9,11,13,12,15,19,16,20,17,18,21,22,23/E:(2,3)(4,5)(19,20,21)/F:1,2,3,5,6,4,7,8,14,10,9,11,13,12,15,19,16,20,21,17,18,22,23/E:(2,3)(4,5)(20,21)/CRV:23.6/rA:37cCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;s13;s10s14;d13;;;s11;s12;;s15;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,7.2604,0;-.8675,1.5027,0;.8675,1.5027,0;1.7313,7.7642,0;1.7373,5.7591,0;.866,6.2604,0;0,2.0104,0;2.6026,7.2629,0;2.61,6.2578,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;-.866,6.2604,0;-2,2.7604,0;-2,4.7604,0;3.4664,7.7667,0;3.4767,5.759,0;-3,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.5098,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,8.2642,0;1.7365,5.2591,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;3.4642,8.2667,0;3.9094,6.0096,0;-3.25,3.3274,0;
Duplicates	ChEBI184775_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184775_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184775_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184775_s0.sdf