CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25476 (7497)

Formula C₁₀H₇O₃S

MW 207.22

InChIKey KVBGVZZKJNLNJU-KONWYXRBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 3.1673

PSA 62.75

MR 53.8068

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.39185

PM7_Total_Energy_ev -2387.04503

PM7_Electronic_Energy_ev -12617.58117

PM7_Dipole_Debye 11.84469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.777

PM7_LUMO_Energy_ev 2.093

PM7_COSMO_Area_square_ang 209.47

PM7_COSMO_Volue_cubic_ang 218.36

PM7_Electron_Affinity_ev -2.093

PM7_Ionization_Energy_ev 5.777

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -1.842

PM7_Electronigativity_ev 1.842

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 0.4311263024142313

OPENEYE_Name naphthalene-2-sulfonate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1/fC10H7O3S/q-1

InChI_3D 1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(11,12,13)/F:m/E:m/CRV:14.6/rA:21nCCCCCCCCCCO-OOSHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s10s11d12d13;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2053,2.0084,0;3.8392,2.374,0;4.8396,.6422,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;

Duplicates ChEBI25476;ChEBI51176_m2;ChEBI51179_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25476.sdf

Formula	C₁₀H₇O₃S
MW	207.22
InChIKey	KVBGVZZKJNLNJU-KONWYXRBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	3.1673
PSA	62.75
MR	53.8068
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.39185
PM7_Total_Energy_ev	-2387.04503
PM7_Electronic_Energy_ev	-12617.58117
PM7_Dipole_Debye	11.84469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.777
PM7_LUMO_Energy_ev	2.093
PM7_COSMO_Area_square_ang	209.47
PM7_COSMO_Volue_cubic_ang	218.36
PM7_Electron_Affinity_ev	-2.093
PM7_Ionization_Energy_ev	5.777
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-1.842
PM7_Electronigativity_ev	1.842
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	0.4311263024142313
OPENEYE_Name	naphthalene-2-sulfonate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1/fC10H7O3S/q-1
InChI_3D	1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(11,12,13)/F:m/E:m/CRV:14.6/rA:21nCCCCCCCCCCO-OOSHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s10s11d12d13;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2053,2.0084,0;3.8392,2.374,0;4.8396,.6422,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;
Duplicates	ChEBI25476;ChEBI51176_m2;ChEBI51179_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25476.sdf