CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31479_m1 (9462)

Formula C₁₈H₂₃O₃S

MW 319.44

InChIKey WBEBQCINXJDZCX-XBAJDMDWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

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 3.72

logP 5.7623

PSA 62.75

MR 92.3468

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.5615

PM7_Total_Energy_ev -3585.91373

PM7_Electronic_Energy_ev -27994.41869

PM7_Dipole_Debye 11.87943

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.319

PM7_LUMO_Energy_ev 2.485

PM7_COSMO_Area_square_ang 325.7

PM7_COSMO_Volue_cubic_ang 387.55

PM7_Electron_Affinity_ev -2.485

PM7_Ionization_Energy_ev 5.319

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -1.417

PM7_Electronigativity_ev 1.417

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 0.2572897232188621

OPENEYE_Name 2,6-di~{tert}-butylnaphthalene-1-sulfonate

SMILES c1cc(c(c2c1cc(cc2)C(C)(C)C)S(=O)(=O)[O-])C(C)(C)C

Canonical_SMILES OS(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C

InChI 1/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)/p-1/fC18H23O3S/q-1

InChI_3D 1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)

AuxInfo 1/1/N:11,12,13,14,15,16,1,4,2,3,5,6,8,7,9,10,17,18,19,20,21,22/E:(1,2,3)(4,5,6)(19,20,21)/F:m/E:m/CRV:22.6/rA:45nCCCCCCCCCCCCCCCCCCO-OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s4d5;s3;s7d9;;;;;;;s8s11s12s13;s9s14s15s16;;;;s10s19d20d21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;2.6012,1.5124,0;-1.3665,.3641,0;-.3641,-1.3665,0;-1.7306,-1.0025,0;4.4886,2.7492,0;5.489,1.0174,0;5.8547,2.3835,0;-.8653,-.5012,0;4.9888,1.8833,0;2.5939,4.2624,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5965,3.2624,0;2.6037,-.9989,0;.8679,2.0135,0;3.9078,-.2479,0;-.4337,1.2544,0;.8677,-.9978,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1135,-1.7992,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-2.1633,-1.2531,0;4.0556,2.4991,0;4.9215,2.9993,0;4.2385,3.1821,0;5.922,1.2675,0;5.0561,.7673,0;5.7392,.5845,0;6.1048,1.9506,0;5.6046,2.8165,0;6.2876,2.6337,0;

Duplicates ChEBI31479_m1;ChEBI145567

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31479_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31479_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31479_m1.sdf

Formula	C₁₈H₂₃O₃S
MW	319.44
InChIKey	WBEBQCINXJDZCX-XBAJDMDWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
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	3.72
logP	5.7623
PSA	62.75
MR	92.3468
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.5615
PM7_Total_Energy_ev	-3585.91373
PM7_Electronic_Energy_ev	-27994.41869
PM7_Dipole_Debye	11.87943
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.319
PM7_LUMO_Energy_ev	2.485
PM7_COSMO_Area_square_ang	325.7
PM7_COSMO_Volue_cubic_ang	387.55
PM7_Electron_Affinity_ev	-2.485
PM7_Ionization_Energy_ev	5.319
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-1.417
PM7_Electronigativity_ev	1.417
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	0.2572897232188621
OPENEYE_Name	2,6-di~{tert}-butylnaphthalene-1-sulfonate
SMILES	c1cc(c(c2c1cc(cc2)C(C)(C)C)S(=O)(=O)[O-])C(C)(C)C
Canonical_SMILES	OS(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C
InChI	1/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)/p-1/fC18H23O3S/q-1
InChI_3D	1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
AuxInfo	1/1/N:11,12,13,14,15,16,1,4,2,3,5,6,8,7,9,10,17,18,19,20,21,22/E:(1,2,3)(4,5,6)(19,20,21)/F:m/E:m/CRV:22.6/rA:45nCCCCCCCCCCCCCCCCCCO-OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s4d5;s3;s7d9;;;;;;;s8s11s12s13;s9s14s15s16;;;;s10s19d20d21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;2.6012,1.5124,0;-1.3665,.3641,0;-.3641,-1.3665,0;-1.7306,-1.0025,0;4.4886,2.7492,0;5.489,1.0174,0;5.8547,2.3835,0;-.8653,-.5012,0;4.9888,1.8833,0;2.5939,4.2624,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5965,3.2624,0;2.6037,-.9989,0;.8679,2.0135,0;3.9078,-.2479,0;-.4337,1.2544,0;.8677,-.9978,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1135,-1.7992,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-2.1633,-1.2531,0;4.0556,2.4991,0;4.9215,2.9993,0;4.2385,3.1821,0;5.922,1.2675,0;5.0561,.7673,0;5.7392,.5845,0;6.1048,1.9506,0;5.6046,2.8165,0;6.2876,2.6337,0;
Duplicates	ChEBI31479_m1;ChEBI145567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31479_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31479_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31479_m1.sdf