CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18030 (6776)

Formula C₁₅H₁₀O₁₃S₂

MW 462.36

InChIKey MUUFJLJGMRBUTO-ARKZRILENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.97

logP 3.1016

PSA 234.86

MR 98.4306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.0063

PM7_Total_Energy_ev -6168.55072

PM7_Electronic_Energy_ev -47254.57933

PM7_Dipole_Debye 8.47442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 353.06

PM7_COSMO_Volue_cubic_ang 423.45

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.7715

PM7_Electronigativity_ev 5.7715

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 4.008931550126369

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

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

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O)OS(=O)(=O)O

InChI 1/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/f/h20,23H

InChI_3D 1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)

AuxInfo 1/1/N:1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,23,22,24,16,17,18,25,19,20,26,21,27,28,29,30/E:(20,21,22)(23,24,25)/F:1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,23,22,24,16,25,17,18,26,19,20,21,27,28,29,30/E:(21,22)(24,25)/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCOOOOOOOOOOOOOSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;s8s13;s10;s11;s12;;;s9;s15;d17d18s25s27;d19d20s26s28;s1;s2;s3;s4;s5;s22;s23;s24;s25;s26;/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;2.5998,-1.5032,0;6.5952,4.3759,0;8.5952,4.38,0;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;7.5931,5.3779,0;4.9839,-2.8826,0;7.5972,3.3779,0;4.9893,-.8827,0;7.5952,4.3779,0;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;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.1596,5.627,0;4.5503,-3.1315,0;

Duplicates ChEBI18030

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18030.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18030.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18030.sdf

Formula	C₁₅H₁₀O₁₃S₂
MW	462.36
InChIKey	MUUFJLJGMRBUTO-ARKZRILENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.97
logP	3.1016
PSA	234.86
MR	98.4306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.0063
PM7_Total_Energy_ev	-6168.55072
PM7_Electronic_Energy_ev	-47254.57933
PM7_Dipole_Debye	8.47442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	353.06
PM7_COSMO_Volue_cubic_ang	423.45
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.7715
PM7_Electronigativity_ev	5.7715
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	4.008931550126369
OPENEYE_Name	[5,7-dihydroxy-2-(3-hydroxy-4-sulfooxy-phenyl)-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O)OS(=O)(=O)O
InChI	1/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/f/h20,23H
InChI_3D	1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
AuxInfo	1/1/N:1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,23,22,24,16,17,18,25,19,20,26,21,27,28,29,30/E:(20,21,22)(23,24,25)/F:1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,23,22,24,16,25,17,18,26,19,20,21,27,28,29,30/E:(21,22)(24,25)/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCOOOOOOOOOOOOOSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;s8s13;s10;s11;s12;;;s9;s15;d17d18s25s27;d19d20s26s28;s1;s2;s3;s4;s5;s22;s23;s24;s25;s26;/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;2.5998,-1.5032,0;6.5952,4.3759,0;8.5952,4.38,0;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;7.5931,5.3779,0;4.9839,-2.8826,0;7.5972,3.3779,0;4.9893,-.8827,0;7.5952,4.3779,0;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;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.1596,5.627,0;4.5503,-3.1315,0;
Duplicates	ChEBI18030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18030.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18030.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18030.sdf