CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187850 (102249)

Formula C₁₆H₁₂O₁₀S

MW 396.32

InChIKey AMDQJKQFLBYDAD-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP 2.8478

PSA 172.11

MR 92.7018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.75155

PM7_Total_Energy_ev -5255.67733

PM7_Electronic_Energy_ev -38068.13859

PM7_Dipole_Debye 6.33974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 348.37

PM7_COSMO_Volue_cubic_ang 384.33

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.756952562417871

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

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

Canonical_SMILES COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O

InChI 1/C16H12O10S/c1-24-11-3-2-7(4-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C16H12O10S/c1-24-11-3-2-7(4-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)

AuxInfo 1/1/N:16,1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,22,21,23,17,18,19,24,25,20,26,27/E:(21,22,23)/F:16,1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,22,21,23,17,24,18,19,25,20,26,27/E:(22,23)/CRV:27.6/rA:39nCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;;;s8s13;s10;s11;s12;;s9s16;s15;d18d19s24s26;s1;s2;s3;s4;s5;s16;s16;s16;s21;s22;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;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;6.9485,3.0016,0;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;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;

Duplicates ChEBI187850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187850.sdf

Formula	C₁₆H₁₂O₁₀S
MW	396.32
InChIKey	AMDQJKQFLBYDAD-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	2.8478
PSA	172.11
MR	92.7018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.75155
PM7_Total_Energy_ev	-5255.67733
PM7_Electronic_Energy_ev	-38068.13859
PM7_Dipole_Debye	6.33974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	348.37
PM7_COSMO_Volue_cubic_ang	384.33
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.756952562417871
OPENEYE_Name	[5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O
InChI	1/C16H12O10S/c1-24-11-3-2-7(4-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C16H12O10S/c1-24-11-3-2-7(4-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)
AuxInfo	1/1/N:16,1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,22,21,23,17,18,19,24,25,20,26,27/E:(21,22,23)/F:16,1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,22,21,23,17,24,18,19,25,20,26,27/E:(22,23)/CRV:27.6/rA:39nCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;;;s8s13;s10;s11;s12;;s9s16;s15;d18d19s24s26;s1;s2;s3;s4;s5;s16;s16;s16;s21;s22;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;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;6.9485,3.0016,0;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;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;
Duplicates	ChEBI187850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187850.sdf