CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193271 (106636)

Formula C₁₅H₁₀O₉S

MW 366.3

InChIKey VOYLAWHADGDBIE-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 2.8392

PSA 162.88

MR 86.2098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.94847

PM7_Total_Energy_ev -4811.0257

PM7_Electronic_Energy_ev -33490.36984

PM7_Dipole_Debye 5.63975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -1.525

PM7_COSMO_Area_square_ang 319.26

PM7_COSMO_Volue_cubic_ang 356.02

PM7_Electron_Affinity_ev 1.525

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -5.631

PM7_Electronigativity_ev 5.631

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 3.8611983682415976

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

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

Canonical_SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O

InChI 1/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)/f/h20H

InChI_3D 1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,20,21,22,16,17,18,23,19,24,25/E:(1,2)(3,4)(20,21,22)/F:1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,20,21,22,16,23,17,18,19,24,25/E:(1,2)(3,4)(21,22)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;d14;;;s9s13;s10;s11;s12;;s15;d17d18s23s24;s1;s2;s3;s4;s5;s6;s20;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;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;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;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;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;

Duplicates ChEBI193271

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193271.sdf

Formula	C₁₅H₁₀O₉S
MW	366.3
InChIKey	VOYLAWHADGDBIE-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	2.8392
PSA	162.88
MR	86.2098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.94847
PM7_Total_Energy_ev	-4811.0257
PM7_Electronic_Energy_ev	-33490.36984
PM7_Dipole_Debye	5.63975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-1.525
PM7_COSMO_Area_square_ang	319.26
PM7_COSMO_Volue_cubic_ang	356.02
PM7_Electron_Affinity_ev	1.525
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-5.631
PM7_Electronigativity_ev	5.631
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	3.8611983682415976
OPENEYE_Name	[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O
InChI	1/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)/f/h20H
InChI_3D	1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,20,21,22,16,17,18,23,19,24,25/E:(1,2)(3,4)(20,21,22)/F:1,2,3,4,6,5,7,10,11,12,9,8,14,13,15,20,21,22,16,23,17,18,19,24,25/E:(1,2)(3,4)(21,22)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;d14;;;s9s13;s10;s11;s12;;s15;d17d18s23s24;s1;s2;s3;s4;s5;s6;s20;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;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;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;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;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;
Duplicates	ChEBI193271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193271.sdf