CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186799 (101283)

Formula C₁₈H₁₆O₁₀S

MW 424.38

InChIKey RRGDPLTYDHRBNH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 3.4538

PSA 150.11

MR 101.64

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.463

PM7_Total_Energy_ev -5554.7234

PM7_Electronic_Energy_ev -42860.73329

PM7_Dipole_Debye 8.68761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 386.27

PM7_COSMO_Volue_cubic_ang 431.77

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.3575

PM7_Electronigativity_ev 5.3575

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.611778815905373

OPENEYE_Name [2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-chromen-3-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OS(=O)(=O)O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)OC)OC

InChI 1/C18H16O10S/c1-24-10-7-11(19)15-14(8-10)27-17(18(16(15)20)28-29(21,22)23)9-4-5-12(25-2)13(6-9)26-3/h4-8,19H,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H16O10S/c1-24-10-7-11(19)15-14(8-10)27-17(18(16(15)20)28-29(21,22)23)9-4-5-12(25-2)13(6-9)26-3/h4-8,19H,1-3H3,(H,21,22,23)

AuxInfo 1/1/N:18,16,17,1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,23,19,20,21,24,27,25,26,22,28,29/E:(21,22,23)/F:18,16,17,1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,23,19,24,20,21,27,25,26,22,28,29/E:(22,23)/CRV:29.6/rA:45nCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;d14;;;s8s13;s12;;s9s16;s10s17;s11s18;s15;d20d21s24s28;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;.8675,-1.4978,0;4.9839,-2.8826,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;4.9893,-.8827,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;4.5503,-3.1315,0;

Duplicates ChEBI186799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186799.sdf

Formula	C₁₈H₁₆O₁₀S
MW	424.38
InChIKey	RRGDPLTYDHRBNH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	3.4538
PSA	150.11
MR	101.64
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.463
PM7_Total_Energy_ev	-5554.7234
PM7_Electronic_Energy_ev	-42860.73329
PM7_Dipole_Debye	8.68761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	386.27
PM7_COSMO_Volue_cubic_ang	431.77
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.3575
PM7_Electronigativity_ev	5.3575
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.611778815905373
OPENEYE_Name	[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OS(=O)(=O)O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)OC)OC
InChI	1/C18H16O10S/c1-24-10-7-11(19)15-14(8-10)27-17(18(16(15)20)28-29(21,22)23)9-4-5-12(25-2)13(6-9)26-3/h4-8,19H,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H16O10S/c1-24-10-7-11(19)15-14(8-10)27-17(18(16(15)20)28-29(21,22)23)9-4-5-12(25-2)13(6-9)26-3/h4-8,19H,1-3H3,(H,21,22,23)
AuxInfo	1/1/N:18,16,17,1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,23,19,20,21,24,27,25,26,22,28,29/E:(21,22,23)/F:18,16,17,1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,23,19,24,20,21,27,25,26,22,28,29/E:(22,23)/CRV:29.6/rA:45nCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;d14;;;s8s13;s12;;s9s16;s10s17;s11s18;s15;d20d21s24s28;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;.8675,-1.4978,0;4.9839,-2.8826,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;4.9893,-.8827,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;4.5503,-3.1315,0;
Duplicates	ChEBI186799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186799.sdf