CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32137_m1 (10066)

Formula C₁₅H₁₇O₃S

MW 277.36

InChIKey NARQSHREEUXZBT-HXMXALTBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

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 2.43

logP 4.8047

PSA 62.75

MR 77.2758

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.00862

PM7_Total_Energy_ev -3135.17353

PM7_Electronic_Energy_ev -21524.26324

PM7_Dipole_Debye 14.71362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.37

PM7_LUMO_Energy_ev 2.085

PM7_COSMO_Area_square_ang 295.83

PM7_COSMO_Volue_cubic_ang 329.15

PM7_Electron_Affinity_ev -2.085

PM7_Ionization_Energy_ev 5.37

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -1.6425

PM7_Electronigativity_ev 1.6425

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 0.3618787726358149

OPENEYE_Name 3-ethyl-7-isopropyl-azulene-1-sulfonate

SMILES c1cc-2c(cc(c2cc(c1)C(C)C)S(=O)(=O)[O-])CC

Canonical_SMILES CCc1cc(c2c1cccc(c2)C(C)C)S(=O)(=O)O

InChI 1/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/p-1/fC15H17O3S/q-1

InChI_3D 1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)

AuxInfo 1/1/N:11,12,13,14,1,3,2,4,5,15,9,8,6,7,10,16,17,18,19/E:(2,3)(16,17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCCCCO-OOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d3s4;s5d6;d5s7;;;;s9s11;s8s12s13;;;;s10s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.434,-.9043,0;1.4131,-1.1217,0;;1.4123,1.1345,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;3.15,-.8066,0;3.1582,.8139,0;3.7585,-2.7118,0;-1.4438,1.6463,0;.1152,2.899,0;3.4543,-1.7592,0;-.6643,2.2726,0;3.7855,2.713,0;2.5223,2.0771,0;4.4214,1.4498,0;3.4718,1.7634,0;.1231,-1.2959,0;1.5263,-1.6087,0;-.5,-.0009,0;1.5227,1.6222,0;4.2428,-.0017,0;3.2822,-2.8639,0;4.2348,-2.5597,0;3.9106,-3.1881,0;-1.1307,1.2565,0;-1.757,2.036,0;-1.8336,1.3331,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;2.978,-1.9113,0;3.9306,-1.6071,0;-.9775,2.6624,0;

Duplicates ChEBI32137_m1;ChEBI85546

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32137_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32137_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32137_m1.sdf

Formula	C₁₅H₁₇O₃S
MW	277.36
InChIKey	NARQSHREEUXZBT-HXMXALTBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
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	2.43
logP	4.8047
PSA	62.75
MR	77.2758
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.00862
PM7_Total_Energy_ev	-3135.17353
PM7_Electronic_Energy_ev	-21524.26324
PM7_Dipole_Debye	14.71362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.37
PM7_LUMO_Energy_ev	2.085
PM7_COSMO_Area_square_ang	295.83
PM7_COSMO_Volue_cubic_ang	329.15
PM7_Electron_Affinity_ev	-2.085
PM7_Ionization_Energy_ev	5.37
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-1.6425
PM7_Electronigativity_ev	1.6425
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	0.3618787726358149
OPENEYE_Name	3-ethyl-7-isopropyl-azulene-1-sulfonate
SMILES	c1cc-2c(cc(c2cc(c1)C(C)C)S(=O)(=O)[O-])CC
Canonical_SMILES	CCc1cc(c2c1cccc(c2)C(C)C)S(=O)(=O)O
InChI	1/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/p-1/fC15H17O3S/q-1
InChI_3D	1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)
AuxInfo	1/1/N:11,12,13,14,1,3,2,4,5,15,9,8,6,7,10,16,17,18,19/E:(2,3)(16,17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCCCCO-OOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d3s4;s5d6;d5s7;;;;s9s11;s8s12s13;;;;s10s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.434,-.9043,0;1.4131,-1.1217,0;;1.4123,1.1345,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;3.15,-.8066,0;3.1582,.8139,0;3.7585,-2.7118,0;-1.4438,1.6463,0;.1152,2.899,0;3.4543,-1.7592,0;-.6643,2.2726,0;3.7855,2.713,0;2.5223,2.0771,0;4.4214,1.4498,0;3.4718,1.7634,0;.1231,-1.2959,0;1.5263,-1.6087,0;-.5,-.0009,0;1.5227,1.6222,0;4.2428,-.0017,0;3.2822,-2.8639,0;4.2348,-2.5597,0;3.9106,-3.1881,0;-1.1307,1.2565,0;-1.757,2.036,0;-1.8336,1.3331,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;2.978,-1.9113,0;3.9306,-1.6071,0;-.9775,2.6624,0;
Duplicates	ChEBI32137_m1;ChEBI85546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32137_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32137_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32137_m1.sdf