CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37459 (12076)

Formula C₁₄H₁₀O₄S

MW 274.29

InChIKey DFCZQECVFFVKDE-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 4.2554

PSA 71.98

MR 73.6748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.55119

PM7_Total_Energy_ev -3211.8366

PM7_Electronic_Energy_ev -20120.76321

PM7_Dipole_Debye 3.0072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 266.75

PM7_COSMO_Volue_cubic_ang 290.37

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.1164514069828035

OPENEYE_Name 3-phenanthryl hydrogen sulfate

SMILES c1ccc2c(c1)ccc3c2cc(cc3)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1ccc2c(c1)c1ccccc1cc2

InChI 1/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/f/h15H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,12,13,15,16,17,18,19/E:(15,16,17)/F:1,2,3,4,5,6,7,8,9,10,11,14,12,13,17,15,16,18,19/E:(16,17)/CRV:19.6/rA:29nCCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;s6s7;d4s10;s9d11s12;s8d9;;;;s14;d15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/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;3.5212,-.8973,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;6.4057,-1.4262,0;6.3974,-3.4262,0;7.4015,-2.4303,0;5.4015,-2.422,0;6.4015,-2.4262,0;-.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;3.2694,-1.3293,0;7.6533,-1.9983,0;

Duplicates ChEBI37459

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37459.sdf

Formula	C₁₄H₁₀O₄S
MW	274.29
InChIKey	DFCZQECVFFVKDE-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	4.2554
PSA	71.98
MR	73.6748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.55119
PM7_Total_Energy_ev	-3211.8366
PM7_Electronic_Energy_ev	-20120.76321
PM7_Dipole_Debye	3.0072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	266.75
PM7_COSMO_Volue_cubic_ang	290.37
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.1164514069828035
OPENEYE_Name	3-phenanthryl hydrogen sulfate
SMILES	c1ccc2c(c1)ccc3c2cc(cc3)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1ccc2c(c1)c1ccccc1cc2
InChI	1/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/f/h15H
InChI_3D	1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,12,13,15,16,17,18,19/E:(15,16,17)/F:1,2,3,4,5,6,7,8,9,10,11,14,12,13,17,15,16,18,19/E:(16,17)/CRV:19.6/rA:29nCCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;s6s7;d4s10;s9d11s12;s8d9;;;;s14;d15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/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;3.5212,-.8973,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;6.4057,-1.4262,0;6.3974,-3.4262,0;7.4015,-2.4303,0;5.4015,-2.422,0;6.4015,-2.4262,0;-.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;3.2694,-1.3293,0;7.6533,-1.9983,0;
Duplicates	ChEBI37459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37459.sdf