CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25956 (7523)

Formula C₁₄H₈O₈S₂

MW 368.33

InChIKey WTIHMYOACRETPQ-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 -300.624

PM7_Total_Energy_ev -4544.82874

PM7_Electronic_Energy_ev -31851.75321

PM7_Dipole_Debye 14.9826

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.577

PM7_LUMO_Energy_ev 4.462

PM7_COSMO_Area_square_ang 304.24

PM7_COSMO_Volue_cubic_ang 355.26

PM7_Electron_Affinity_ev -4.462

PM7_Ionization_Energy_ev 2.577

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev 0.9425

PM7_Electronigativity_ev -0.9425

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 0.1261977908793863

OPENEYE_Name (10-sulfonatooxy-9-phenanthryl) sulfate

SMILES c1ccc2c(c1)c3ccccc3c(c2OS(=O)(=O)[O-])OS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)Oc1c(OS(=O)(=O)O)c2ccccc2c2c1cccc2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/CRV:23.6,24.6/rA:32nCCCCCCCCCCCCCCO-O-OOOOOOSSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12d13;;;;;;;s13;s14;s15d17d18s21;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0203,1.7335,0;3.0288,1.7326,0;-.8498,3.2583,0;2.5398,4.3328,0;.1534,4.2551,0;.147,2.2551,0;3.9042,3.961,0;2.168,2.9683,0;1.1502,3.2519,0;3.5324,2.5965,0;.1502,3.2551,0;3.0361,3.4646,0;.2453,-1.3051,0;4.781,-1.3369,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.7889,1.2861,0;

Duplicates ChEBI25956

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25956.sdf

Formula	C₁₄H₈O₈S₂
MW	368.33
InChIKey	WTIHMYOACRETPQ-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	-300.624
PM7_Total_Energy_ev	-4544.82874
PM7_Electronic_Energy_ev	-31851.75321
PM7_Dipole_Debye	14.9826
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.577
PM7_LUMO_Energy_ev	4.462
PM7_COSMO_Area_square_ang	304.24
PM7_COSMO_Volue_cubic_ang	355.26
PM7_Electron_Affinity_ev	-4.462
PM7_Ionization_Energy_ev	2.577
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	0.9425
PM7_Electronigativity_ev	-0.9425
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	0.1261977908793863
OPENEYE_Name	(10-sulfonatooxy-9-phenanthryl) sulfate
SMILES	c1ccc2c(c1)c3ccccc3c(c2OS(=O)(=O)[O-])OS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)Oc1c(OS(=O)(=O)O)c2ccccc2c2c1cccc2
InChI	1/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)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)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/CRV:23.6,24.6/rA:32nCCCCCCCCCCCCCCO-O-OOOOOOSSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12d13;;;;;;;s13;s14;s15d17d18s21;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0203,1.7335,0;3.0288,1.7326,0;-.8498,3.2583,0;2.5398,4.3328,0;.1534,4.2551,0;.147,2.2551,0;3.9042,3.961,0;2.168,2.9683,0;1.1502,3.2519,0;3.5324,2.5965,0;.1502,3.2551,0;3.0361,3.4646,0;.2453,-1.3051,0;4.781,-1.3369,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.7889,1.2861,0;
Duplicates	ChEBI25956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25956.sdf