CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185072 (99738)

Formula C₁₈H₁₆O₉S

MW 408.38

InChIKey CITXKNZSNQXZFV-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.7536

PSA 140.88

MR 100.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.41563

PM7_Total_Energy_ev -5260.14147

PM7_Electronic_Energy_ev -38834.33041

PM7_Dipole_Debye 4.19577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 379.64

PM7_COSMO_Volue_cubic_ang 423.15

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.0948245764792537

OPENEYE_Name [4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-chromen-3-yl)-2-methoxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)O)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(ccc1OS(=O)(=O)O)c1coc2c(c1=O)c(O)cc(c2C)OC

InChI 1/C18H16O9S/c1-9-14(24-2)7-12(19)16-17(20)11(8-26-18(9)16)10-4-5-13(15(6-10)25-3)27-28(21,22)23/h4-8,19H,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H16O9S/c1-9-14(24-2)7-12(19)16-17(20)11(8-26-18(9)16)10-4-5-13(15(6-10)25-3)27-28(21,22)23/h4-8,19H,1-3H3,(H,21,22,23)

AuxInfo 1/1/N:16,18,17,1,2,3,4,13,7,5,14,11,9,12,10,6,15,8,23,19,20,21,24,26,25,22,27,28/E:(21,22,23)/F:16,18,17,1,2,3,4,13,7,5,14,11,9,12,10,6,15,8,23,19,24,20,21,26,25,22,27,28/E:(22,23)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;s7;;;d15;;;s8s13;s11;;s10s17;s12s18;s9;d20d21s24s27;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;6.5769,-3.3916,0;8.5769,-3.4058,0;2.6052,1.5109,0;.8675,-1.4978,0;7.5698,-4.3987,0;6.9528,-.0115,0;-1.5182,1.8762,0;7.584,-2.3987,0;7.5769,-3.3987,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;7.1351,-4.6456,0;

Duplicates ChEBI185072

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185072.sdf

Formula	C₁₈H₁₆O₉S
MW	408.38
InChIKey	CITXKNZSNQXZFV-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.7536
PSA	140.88
MR	100.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.41563
PM7_Total_Energy_ev	-5260.14147
PM7_Electronic_Energy_ev	-38834.33041
PM7_Dipole_Debye	4.19577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	379.64
PM7_COSMO_Volue_cubic_ang	423.15
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.0948245764792537
OPENEYE_Name	[4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-chromen-3-yl)-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)O)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)c1coc2c(c1=O)c(O)cc(c2C)OC
InChI	1/C18H16O9S/c1-9-14(24-2)7-12(19)16-17(20)11(8-26-18(9)16)10-4-5-13(15(6-10)25-3)27-28(21,22)23/h4-8,19H,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H16O9S/c1-9-14(24-2)7-12(19)16-17(20)11(8-26-18(9)16)10-4-5-13(15(6-10)25-3)27-28(21,22)23/h4-8,19H,1-3H3,(H,21,22,23)
AuxInfo	1/1/N:16,18,17,1,2,3,4,13,7,5,14,11,9,12,10,6,15,8,23,19,20,21,24,26,25,22,27,28/E:(21,22,23)/F:16,18,17,1,2,3,4,13,7,5,14,11,9,12,10,6,15,8,23,19,24,20,21,26,25,22,27,28/E:(22,23)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;s7;;;d15;;;s8s13;s11;;s10s17;s12s18;s9;d20d21s24s27;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;6.5769,-3.3916,0;8.5769,-3.4058,0;2.6052,1.5109,0;.8675,-1.4978,0;7.5698,-4.3987,0;6.9528,-.0115,0;-1.5182,1.8762,0;7.584,-2.3987,0;7.5769,-3.3987,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;7.1351,-4.6456,0;
Duplicates	ChEBI185072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185072.sdf