CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185279_s0 (99919)

Formula C₁₄H₁₄O₇S

MW 326.32

InChIKey XQLHCDLBTZLLFN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 2.886

PSA 122.42

MR 79.8478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.01473

PM7_Total_Energy_ev -4151.54721

PM7_Electronic_Energy_ev -29801.49134

PM7_Dipole_Debye 6.5975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 293.74

PM7_COSMO_Volue_cubic_ang 354.48

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.372403349140486

OPENEYE_Name [(1~{S})-1-[(7-hydroxy-2-oxo-chromen-8-yl)methyl]-2-methyl-allyl] hydrogen sulfate

SMILES c1cc(c(c2c1ccc(=O)o2)CC(C(=C)C)OS(=O)(=O)O)O

Canonical_SMILES CC(=C)[C@@H](OS(=O)(=O)O)Cc1c(O)ccc2c1oc(=O)cc2

InChI 1/C14H14O7S/c1-8(2)12(21-22(17,18)19)7-10-11(15)5-3-9-4-6-13(16)20-14(9)10/h3-6,12,15H,1,7H2,2H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C14H14O7S/c1-8(2)12(21-22(17,18)19)7-10-11(15)5-3-9-4-6-13(16)20-14(9)10/h3-6,12,15H,1,7H2,2H3,(H,17,18,19)/t12-/m0/s1

AuxInfo 1/1/N:10,12,1,7,2,8,13,11,3,4,6,14,9,5,19,15,16,17,20,18,21,22/E:(17,18,19)/F:10,12,1,7,2,8,13,11,3,4,6,14,9,5,19,15,20,16,17,18,21,22/E:(18,19)/CRV:22.6/rA:36cCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;s11;s4;s11s13;d9;;;s5s9;s6;;s14;d16d17s20s21;s1;s2;s7;s8;s10;s10;s12;s12;s12;s13;s13;s14;s19;s20;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7328,5.0141,0;.8669,4.5138,0;.0007,5.0135,0;.8676,2.5138,0;.8673,3.5138,0;4.3446,1.5014,0;-1.1331,4.5131,0;-1.1324,2.5131,0;2.6052,1.5109,0;-.8675,1.5031,0;-2.1327,3.5127,0;-.1327,3.5134,0;-1.1327,3.5131,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;.2506,5.4466,0;-.2491,4.5804,0;-.4324,5.2633,0;1.3676,2.514,0;.3676,2.5136,0;1.3673,3.514,0;-1.2998,1.2518,0;-2.3829,3.9457,0;

Duplicates ChEBI185279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185279_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185279_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185279_s0.sdf

Formula	C₁₄H₁₄O₇S
MW	326.32
InChIKey	XQLHCDLBTZLLFN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	2.886
PSA	122.42
MR	79.8478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.01473
PM7_Total_Energy_ev	-4151.54721
PM7_Electronic_Energy_ev	-29801.49134
PM7_Dipole_Debye	6.5975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	293.74
PM7_COSMO_Volue_cubic_ang	354.48
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.372403349140486
OPENEYE_Name	[(1~{S})-1-[(7-hydroxy-2-oxo-chromen-8-yl)methyl]-2-methyl-allyl] hydrogen sulfate
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(C(=C)C)OS(=O)(=O)O)O
Canonical_SMILES	CC(=C)[C@@H](OS(=O)(=O)O)Cc1c(O)ccc2c1oc(=O)cc2
InChI	1/C14H14O7S/c1-8(2)12(21-22(17,18)19)7-10-11(15)5-3-9-4-6-13(16)20-14(9)10/h3-6,12,15H,1,7H2,2H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C14H14O7S/c1-8(2)12(21-22(17,18)19)7-10-11(15)5-3-9-4-6-13(16)20-14(9)10/h3-6,12,15H,1,7H2,2H3,(H,17,18,19)/t12-/m0/s1
AuxInfo	1/1/N:10,12,1,7,2,8,13,11,3,4,6,14,9,5,19,15,16,17,20,18,21,22/E:(17,18,19)/F:10,12,1,7,2,8,13,11,3,4,6,14,9,5,19,15,20,16,17,18,21,22/E:(18,19)/CRV:22.6/rA:36cCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;s11;s4;s11s13;d9;;;s5s9;s6;;s14;d16d17s20s21;s1;s2;s7;s8;s10;s10;s12;s12;s12;s13;s13;s14;s19;s20;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7328,5.0141,0;.8669,4.5138,0;.0007,5.0135,0;.8676,2.5138,0;.8673,3.5138,0;4.3446,1.5014,0;-1.1331,4.5131,0;-1.1324,2.5131,0;2.6052,1.5109,0;-.8675,1.5031,0;-2.1327,3.5127,0;-.1327,3.5134,0;-1.1327,3.5131,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;.2506,5.4466,0;-.2491,4.5804,0;-.4324,5.2633,0;1.3676,2.514,0;.3676,2.5136,0;1.3673,3.514,0;-1.2998,1.2518,0;-2.3829,3.9457,0;
Duplicates	ChEBI185279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185279_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185279_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185279_s0.sdf