CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184995_s0 (99680)

Formula C₁₄H₁₂O₅S

MW 292.31

InChIKey WERSDNPOIDKUHA-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.5108

PSA 89.05

MR 72.7443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.87

PM7_Total_Energy_ev -3533.89847

PM7_Electronic_Energy_ev -23474.36813

PM7_Dipole_Debye 8.51978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 283.29

PM7_COSMO_Volue_cubic_ang 317.09

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -5.7785

PM7_Electronigativity_ev 5.7785

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 3.7138318596374154

OPENEYE_Name [(1~{S})-2-oxo-1,2-diphenyl-ethyl] hydrogen sulfate

SMILES c1ccc(cc1)C(=O)C(c2ccccc2)OS(=O)(=O)O

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

InChI 1/C14H12O5S/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18)/f/h16H

InChI_3D 1S/C14H12O5S/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,16,17,19,20/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:20.6/rA:32cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;d13;;;;s14;d16d17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s18;/rC:;-4.1226,5.3906,0;-.8675,.4975,0;.8675,.4975,0;-3.258,5.8931,0;-4.1255,4.3906,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3875,5.3905,0;-3.255,3.888,0;0,2.0104,0;-2.3816,4.3854,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.7321,5.7425,0;1,4.7425,0;.634,6.1085,0;-.366,4.3764,0;.134,5.2425,0;0,-.5,0;-4.5556,5.6406,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2588,6.3931,0;-4.5589,4.1412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9552,5.6418,0;-3.2565,3.388,0;-1.116,3.0774,0;.384,6.5415,0;

Duplicates ChEBI184995_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184995_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184995_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184995_s0.sdf

Formula	C₁₄H₁₂O₅S
MW	292.31
InChIKey	WERSDNPOIDKUHA-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.5108
PSA	89.05
MR	72.7443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.87
PM7_Total_Energy_ev	-3533.89847
PM7_Electronic_Energy_ev	-23474.36813
PM7_Dipole_Debye	8.51978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	283.29
PM7_COSMO_Volue_cubic_ang	317.09
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-5.7785
PM7_Electronigativity_ev	5.7785
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	3.7138318596374154
OPENEYE_Name	[(1~{S})-2-oxo-1,2-diphenyl-ethyl] hydrogen sulfate
SMILES	c1ccc(cc1)C(=O)C(c2ccccc2)OS(=O)(=O)O
Canonical_SMILES	O=C([C@H](c1ccccc1)OS(=O)(=O)O)c1ccccc1
InChI	1/C14H12O5S/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18)/f/h16H
InChI_3D	1S/C14H12O5S/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,16,17,19,20/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:20.6/rA:32cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;d13;;;;s14;d16d17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s18;/rC:;-4.1226,5.3906,0;-.8675,.4975,0;.8675,.4975,0;-3.258,5.8931,0;-4.1255,4.3906,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3875,5.3905,0;-3.255,3.888,0;0,2.0104,0;-2.3816,4.3854,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.7321,5.7425,0;1,4.7425,0;.634,6.1085,0;-.366,4.3764,0;.134,5.2425,0;0,-.5,0;-4.5556,5.6406,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2588,6.3931,0;-4.5589,4.1412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9552,5.6418,0;-3.2565,3.388,0;-1.116,3.0774,0;.384,6.5415,0;
Duplicates	ChEBI184995_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184995_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184995_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184995_s0.sdf