CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184692 (99388)

Formula C₁₆H₁₂O₉S

MW 380.33

InChIKey KKQNMUQBVWQILU-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 3.1422

PSA 151.88

MR 90.6788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.8893

PM7_Total_Energy_ev -4960.54306

PM7_Electronic_Energy_ev -35500.72793

PM7_Dipole_Debye 6.54654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 339.67

PM7_COSMO_Volue_cubic_ang 374.44

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 3.7301673718267794

OPENEYE_Name [5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-3-yl] hydrogen sulfate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O

InChI 1/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)

AuxInfo 1/1/N:16,1,2,3,4,6,5,7,11,10,12,9,8,14,13,15,21,22,17,18,19,23,24,20,25,26/E:(2,3)(4,5)(20,21,22)/F:16,1,2,3,4,6,5,7,11,10,12,9,8,14,13,15,21,22,17,23,18,19,24,20,25,26/E:(2,3)(4,5)(21,22)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;d14;;;s9s13;s11;s12;;s10s16;s15;d18d19s23s25;s1;s2;s3;s4;s5;s6;s16;s16;s16;s21;s22;s23;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;6.9552,3.0005,0;4.9893,-.8827,0;4.9866,-1.8826,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;

Duplicates ChEBI184692

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184692.sdf

Formula	C₁₆H₁₂O₉S
MW	380.33
InChIKey	KKQNMUQBVWQILU-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	3.1422
PSA	151.88
MR	90.6788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.8893
PM7_Total_Energy_ev	-4960.54306
PM7_Electronic_Energy_ev	-35500.72793
PM7_Dipole_Debye	6.54654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	339.67
PM7_COSMO_Volue_cubic_ang	374.44
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	3.7301673718267794
OPENEYE_Name	[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O
InChI	1/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)
AuxInfo	1/1/N:16,1,2,3,4,6,5,7,11,10,12,9,8,14,13,15,21,22,17,18,19,23,24,20,25,26/E:(2,3)(4,5)(20,21,22)/F:16,1,2,3,4,6,5,7,11,10,12,9,8,14,13,15,21,22,17,23,18,19,24,20,25,26/E:(2,3)(4,5)(21,22)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;d14;;;s9s13;s11;s12;;s10s16;s15;d18d19s23s25;s1;s2;s3;s4;s5;s6;s16;s16;s16;s21;s22;s23;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;6.9552,3.0005,0;4.9893,-.8827,0;4.9866,-1.8826,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;
Duplicates	ChEBI184692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184692.sdf