CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195631 (108648)

Formula C₁₁H₁₄O₇S

MW 290.29

InChIKey CABZBRSEXWBGOQ-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 2.452

PSA 129.51

MR 66.6516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.3045

PM7_Total_Energy_ev -3784.46188

PM7_Electronic_Energy_ev -22590.04508

PM7_Dipole_Debye 5.60898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 293.53

PM7_COSMO_Volue_cubic_ang 310.62

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 3.0912396696497626

OPENEYE_Name 5-(3-hydroxy-4-sulfooxy-phenyl)pentanoic acid

SMILES c1cc(c(cc1CCCCC(=O)O)O)OS(=O)(=O)O

Canonical_SMILES OC(=O)CCCCc1ccc(c(c1)O)OS(=O)(=O)O

InChI 1/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)/f/h13,15H

InChI_3D 1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)

AuxInfo 1/1/N:10,11,8,9,1,2,3,4,6,5,7,15,12,16,13,14,17,18,19/E:(13,14)(15,16,17)/F:10,11,8,9,1,2,3,4,6,5,7,15,16,12,17,13,14,18,19/E:(16,17)/CRV:19.6/rA:33nCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7;s8;s9s10;d7;;;s6;s7;;s5;d13d14s17s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1925,-3.0088,0;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;6.0607,-1.51,0;-4.1147,1.3681,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-.433,3.2604,0;6.4934,-1.7607,0;-4.1132,.8681,0;

Duplicates ChEBI195631

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195631.sdf

Formula	C₁₁H₁₄O₇S
MW	290.29
InChIKey	CABZBRSEXWBGOQ-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	2.452
PSA	129.51
MR	66.6516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.3045
PM7_Total_Energy_ev	-3784.46188
PM7_Electronic_Energy_ev	-22590.04508
PM7_Dipole_Debye	5.60898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	293.53
PM7_COSMO_Volue_cubic_ang	310.62
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	3.0912396696497626
OPENEYE_Name	5-(3-hydroxy-4-sulfooxy-phenyl)pentanoic acid
SMILES	c1cc(c(cc1CCCCC(=O)O)O)OS(=O)(=O)O
Canonical_SMILES	OC(=O)CCCCc1ccc(c(c1)O)OS(=O)(=O)O
InChI	1/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)/f/h13,15H
InChI_3D	1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
AuxInfo	1/1/N:10,11,8,9,1,2,3,4,6,5,7,15,12,16,13,14,17,18,19/E:(13,14)(15,16,17)/F:10,11,8,9,1,2,3,4,6,5,7,15,16,12,17,13,14,18,19/E:(16,17)/CRV:19.6/rA:33nCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7;s8;s9s10;d7;;;s6;s7;;s5;d13d14s17s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1925,-3.0088,0;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;6.0607,-1.51,0;-4.1147,1.3681,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-.433,3.2604,0;6.4934,-1.7607,0;-4.1132,.8681,0;
Duplicates	ChEBI195631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195631.sdf