CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25953 (7521)

Formula C₁₄H₈O₈S₂

MW 368.33

InChIKey GSZDNVOCMMHYTL-UQQZWJBGNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 4.5178

PSA 143.96

MR 85.8956

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.66628

PM7_Total_Energy_ev -4544.76267

PM7_Electronic_Energy_ev -31478.88385

PM7_Dipole_Debye 16.2339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.839

PM7_LUMO_Energy_ev 4.153

PM7_COSMO_Area_square_ang 308.15

PM7_COSMO_Volue_cubic_ang 356.12

PM7_Electron_Affinity_ev -4.153

PM7_Ionization_Energy_ev 2.839

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev 0.657

PM7_Electronigativity_ev -0.657

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 0.061734696796338674

OPENEYE_Name (3-sulfonatooxy-4-phenanthryl) sulfate

SMILES c1ccc2c(c1)ccc3c2c(c(cc3)OS(=O)(=O)[O-])OS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)Oc1c(ccc2c1c1ccccc1cc2)OS(=O)(=O)O

InChI 1/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/fC14H8O8S2/q-2

InChI_3D 1S/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,18,16,19,20,21,22,23,24/E:(15,16,17)(18,19,20)/F:m/E:m/CRV:23.6,24.6/rA:32nCCCCCCCCCCCCCCO-O-OOOOOOSSHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;s6s7;d4s9;d10s11;s8;s12d13;;;;;;;s13;s14;s15d17d18s21;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;3.5212,-.8973,0;7.4015,-2.4303,0;4.0104,-3.4974,0;6.3974,-3.4262,0;6.4057,-1.4262,0;2.6459,-3.1257,0;4.3821,-2.1329,0;5.4015,-2.422,0;3.0176,-1.7612,0;6.4015,-2.4262,0;3.514,-2.6293,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;4.7889,1.2861,0;5.5414,-.0294,0;

Duplicates ChEBI25953

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25953.sdf

Formula	C₁₄H₈O₈S₂
MW	368.33
InChIKey	GSZDNVOCMMHYTL-UQQZWJBGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	4.5178
PSA	143.96
MR	85.8956
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.66628
PM7_Total_Energy_ev	-4544.76267
PM7_Electronic_Energy_ev	-31478.88385
PM7_Dipole_Debye	16.2339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.839
PM7_LUMO_Energy_ev	4.153
PM7_COSMO_Area_square_ang	308.15
PM7_COSMO_Volue_cubic_ang	356.12
PM7_Electron_Affinity_ev	-4.153
PM7_Ionization_Energy_ev	2.839
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	0.657
PM7_Electronigativity_ev	-0.657
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	0.061734696796338674
OPENEYE_Name	(3-sulfonatooxy-4-phenanthryl) sulfate
SMILES	c1ccc2c(c1)ccc3c2c(c(cc3)OS(=O)(=O)[O-])OS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)Oc1c(ccc2c1c1ccccc1cc2)OS(=O)(=O)O
InChI	1/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/fC14H8O8S2/q-2
InChI_3D	1S/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,18,16,19,20,21,22,23,24/E:(15,16,17)(18,19,20)/F:m/E:m/CRV:23.6,24.6/rA:32nCCCCCCCCCCCCCCO-O-OOOOOOSSHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;s6s7;d4s9;d10s11;s8;s12d13;;;;;;;s13;s14;s15d17d18s21;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;3.5212,-.8973,0;7.4015,-2.4303,0;4.0104,-3.4974,0;6.3974,-3.4262,0;6.4057,-1.4262,0;2.6459,-3.1257,0;4.3821,-2.1329,0;5.4015,-2.422,0;3.0176,-1.7612,0;6.4015,-2.4262,0;3.514,-2.6293,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;4.7889,1.2861,0;5.5414,-.0294,0;
Duplicates	ChEBI25953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25953.sdf