CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19083 (7084)

Formula C₁₄H₉O₄S

MW 273.28

InChIKey KSLTXOSGWUKDQR-ALHQFDQCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 4.2554

PSA 71.98

MR 73.6748

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.0607

PM7_Total_Energy_ev -3200.83011

PM7_Electronic_Energy_ev -19855.87097

PM7_Dipole_Debye 15.06523

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.714

PM7_LUMO_Energy_ev 1.642

PM7_COSMO_Area_square_ang 262.95

PM7_COSMO_Volue_cubic_ang 287.35

PM7_Electron_Affinity_ev -1.642

PM7_Ionization_Energy_ev 5.714

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -2.036

PM7_Electronigativity_ev 2.036

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 0.5635258292550299

OPENEYE_Name 1-phenanthryl sulfate

SMILES c1ccc2c(c1)ccc3c2cccc3OS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)Oc1cccc2c1ccc1c2cccc1

InChI 1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1

InChI_3D 1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15,16,17,18,19/E:(15,16,17)/F:m/E:m/CRV:19.6/rA:28nCCCCCCCCCCCCCCO-OOOSHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;;;s14;s15d16d17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;7.4153,2.3652,0;6.4166,3.3665,0;6.414,1.3665,0;5.4153,2.3678,0;6.4153,2.3665,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;

Duplicates ChEBI19083

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19083.sdf

Formula	C₁₄H₉O₄S
MW	273.28
InChIKey	KSLTXOSGWUKDQR-ALHQFDQCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	4.2554
PSA	71.98
MR	73.6748
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.0607
PM7_Total_Energy_ev	-3200.83011
PM7_Electronic_Energy_ev	-19855.87097
PM7_Dipole_Debye	15.06523
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.714
PM7_LUMO_Energy_ev	1.642
PM7_COSMO_Area_square_ang	262.95
PM7_COSMO_Volue_cubic_ang	287.35
PM7_Electron_Affinity_ev	-1.642
PM7_Ionization_Energy_ev	5.714
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-2.036
PM7_Electronigativity_ev	2.036
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	0.5635258292550299
OPENEYE_Name	1-phenanthryl sulfate
SMILES	c1ccc2c(c1)ccc3c2cccc3OS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)Oc1cccc2c1ccc1c2cccc1
InChI	1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1
InChI_3D	1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15,16,17,18,19/E:(15,16,17)/F:m/E:m/CRV:19.6/rA:28nCCCCCCCCCCCCCCO-OOOSHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;;;s14;s15d16d17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;7.4153,2.3652,0;6.4166,3.3665,0;6.414,1.3665,0;5.4153,2.3678,0;6.4153,2.3665,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;
Duplicates	ChEBI19083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19083.sdf