CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185297 (99937)

Formula C₁₆H₁₂O₉S

MW 380.33

InChIKey SUOFUBGWTRZSQA-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 -300.43409

PM7_Total_Energy_ev -4960.52174

PM7_Electronic_Energy_ev -35608.95606

PM7_Dipole_Debye 9.20924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -1.436

PM7_COSMO_Area_square_ang 339.9

PM7_COSMO_Volue_cubic_ang 375.7

PM7_Electron_Affinity_ev 1.436

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.5615

PM7_Electronigativity_ev 5.5615

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.748670736880378

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

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

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(cc1)O

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

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

AuxInfo 1/1/N:16,1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,21,22,17,18,19,23,24,20,25,26/E:(2,3)(4,5)(20,21,22)/F:16,1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,21,22,17,23,18,19,24,20,25,26/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;s10;s12;;s11s16;s15;d18d19s23s25;s1;s2;s3;s4;s5;s6;s16;s16;s16;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.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;-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;6.9552,3.0005,0;.8675,-1.4978,0;4.9839,-2.8826,0;-.8675,1.5031,0;4.9893,-.8827,0;4.9866,-1.8826,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9563,3.5005,0;1.3004,-1.748,0;4.5503,-3.1315,0;

Duplicates ChEBI185297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185297.sdf

Formula	C₁₆H₁₂O₉S
MW	380.33
InChIKey	SUOFUBGWTRZSQA-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	-300.43409
PM7_Total_Energy_ev	-4960.52174
PM7_Electronic_Energy_ev	-35608.95606
PM7_Dipole_Debye	9.20924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-1.436
PM7_COSMO_Area_square_ang	339.9
PM7_COSMO_Volue_cubic_ang	375.7
PM7_Electron_Affinity_ev	1.436
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.5615
PM7_Electronigativity_ev	5.5615
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.748670736880378
OPENEYE_Name	[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OS(=O)(=O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(cc1)O
InChI	1/C16H12O9S/c1-23-10-6-11(18)13-12(7-10)24-15(8-2-4-9(17)5-3-8)16(14(13)19)25-26(20,21)22/h2-7,17-18H,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H12O9S/c1-23-10-6-11(18)13-12(7-10)24-15(8-2-4-9(17)5-3-8)16(14(13)19)25-26(20,21)22/h2-7,17-18H,1H3,(H,20,21,22)
AuxInfo	1/1/N:16,1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,21,22,17,18,19,23,24,20,25,26/E:(2,3)(4,5)(20,21,22)/F:16,1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,21,22,17,23,18,19,24,20,25,26/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;s10;s12;;s11s16;s15;d18d19s23s25;s1;s2;s3;s4;s5;s6;s16;s16;s16;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.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;-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;6.9552,3.0005,0;.8675,-1.4978,0;4.9839,-2.8826,0;-.8675,1.5031,0;4.9893,-.8827,0;4.9866,-1.8826,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9563,3.5005,0;1.3004,-1.748,0;4.5503,-3.1315,0;
Duplicates	ChEBI185297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185297.sdf