CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193512_p0_t0 (106842)

Formula C₁₅H₁₁O₈S

MW 351.31

InChIKey AJGRDPFYUIBMJR-BDPNIJEQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 2.8175

PSA 131.65

MR 84.6978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.64517

PM7_Total_Energy_ev -4519.25847

PM7_Electronic_Energy_ev -30179.89591

PM7_Dipole_Debye 18.93879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.107

PM7_LUMO_Energy_ev -5.603

PM7_COSMO_Area_square_ang 327.28

PM7_COSMO_Volue_cubic_ang 354.54

PM7_Electron_Affinity_ev 5.603

PM7_Ionization_Energy_ev 12.107

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -8.855

PM7_Electronigativity_ev 8.855

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 12.055815651906519

OPENEYE_Name [3-hydroxy-5-oxo-2-(3-sulfooxyphenyl)chromen-7-yl]oxonium

SMILES c1cc(cc(c1)OS(=O)(=O)O)c2c(cc-3c(=O)cc(cc3o2)[OH2+])O

Canonical_SMILES [OH2]c1cc(=O)c2c(c1)oc(c(c2)O)c1cccc(c1)OS(=O)(=O)O

InChI 1/C15H10O8S/c16-9-5-12(17)11-7-13(18)15(22-14(11)6-9)8-2-1-3-10(4-8)23-24(19,20)21/h1-7,16,18H,(H,19,20,21)/p+1/fC15H11O8S/h16,19H/q+1

InChI_3D 1S/C15H11O8S/c16-9-5-12(17)11-7-13(18)15(22-14(11)6-9)8-2-1-3-10(4-8)23-24(19,20)21/h1-7,18H,16H2,(H,19,20,21)

AuxInfo 1/1/N:1,2,3,4,9,8,7,5,14,6,11,15,13,12,10,23,16,20,17,18,21,19,22,24/E:(19,20,21)/F:1,2,3,4,9,8,7,5,14,6,11,15,13,12,10,23,16,20,21,17,18,19,22,24/E:(20,21)/CRV:24.6/rA:35nCCCCCCCCCCCCCCCOOOOOOOO+SHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;d7;d8s11;s7d10;s8d9;s9s11;d15;;;s10s12;s13;;s6;s14;d17d18s21s22;s1;s2;s3;s4;s7;s8;s9;s20;s21;s23;s23;/rC:5.2134,3.0032,0;4.3484,2.5014,0;6.0835,2.4998,0;5.2147,.998,0;4.3446,1.5014,0;6.0885,1.4947,0;2.6026,-.5032,0;.868,1.5138,0;;3.4774,1.0034,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;0,1.0057,0;.868,-.4978,0;.8675,-1.4978,0;7.9705,1.984,0;8.969,.2511,0;2.6052,1.5109,0;4.3408,-.5059,0;9.3362,1.6168,0;7.6033,.6183,0;-.8675,1.5031,0;8.4698,1.1176,0;5.2131,3.5032,0;3.9156,2.7518,0;6.516,2.7507,0;5.2128,.498,0;2.6012,-1.0032,0;.8678,2.0138,0;-.4327,-.2506,0;4.3394,-1.0059,0;9.3367,2.1168,0;-1.2998,1.2518,0;-.869,2.0031,0;

Duplicates ChEBI193512_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193512_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193512_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193512_p0_t0.sdf

Formula	C₁₅H₁₁O₈S
MW	351.31
InChIKey	AJGRDPFYUIBMJR-BDPNIJEQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	2.8175
PSA	131.65
MR	84.6978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.64517
PM7_Total_Energy_ev	-4519.25847
PM7_Electronic_Energy_ev	-30179.89591
PM7_Dipole_Debye	18.93879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.107
PM7_LUMO_Energy_ev	-5.603
PM7_COSMO_Area_square_ang	327.28
PM7_COSMO_Volue_cubic_ang	354.54
PM7_Electron_Affinity_ev	5.603
PM7_Ionization_Energy_ev	12.107
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-8.855
PM7_Electronigativity_ev	8.855
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	12.055815651906519
OPENEYE_Name	[3-hydroxy-5-oxo-2-(3-sulfooxyphenyl)chromen-7-yl]oxonium
SMILES	c1cc(cc(c1)OS(=O)(=O)O)c2c(cc-3c(=O)cc(cc3o2)[OH2+])O
Canonical_SMILES	[OH2]c1cc(=O)c2c(c1)oc(c(c2)O)c1cccc(c1)OS(=O)(=O)O
InChI	1/C15H10O8S/c16-9-5-12(17)11-7-13(18)15(22-14(11)6-9)8-2-1-3-10(4-8)23-24(19,20)21/h1-7,16,18H,(H,19,20,21)/p+1/fC15H11O8S/h16,19H/q+1
InChI_3D	1S/C15H11O8S/c16-9-5-12(17)11-7-13(18)15(22-14(11)6-9)8-2-1-3-10(4-8)23-24(19,20)21/h1-7,18H,16H2,(H,19,20,21)
AuxInfo	1/1/N:1,2,3,4,9,8,7,5,14,6,11,15,13,12,10,23,16,20,17,18,21,19,22,24/E:(19,20,21)/F:1,2,3,4,9,8,7,5,14,6,11,15,13,12,10,23,16,20,21,17,18,19,22,24/E:(20,21)/CRV:24.6/rA:35nCCCCCCCCCCCCCCCOOOOOOOO+SHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;d7;d8s11;s7d10;s8d9;s9s11;d15;;;s10s12;s13;;s6;s14;d17d18s21s22;s1;s2;s3;s4;s7;s8;s9;s20;s21;s23;s23;/rC:5.2134,3.0032,0;4.3484,2.5014,0;6.0835,2.4998,0;5.2147,.998,0;4.3446,1.5014,0;6.0885,1.4947,0;2.6026,-.5032,0;.868,1.5138,0;;3.4774,1.0034,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;0,1.0057,0;.868,-.4978,0;.8675,-1.4978,0;7.9705,1.984,0;8.969,.2511,0;2.6052,1.5109,0;4.3408,-.5059,0;9.3362,1.6168,0;7.6033,.6183,0;-.8675,1.5031,0;8.4698,1.1176,0;5.2131,3.5032,0;3.9156,2.7518,0;6.516,2.7507,0;5.2128,.498,0;2.6012,-1.0032,0;.8678,2.0138,0;-.4327,-.2506,0;4.3394,-1.0059,0;9.3367,2.1168,0;-1.2998,1.2518,0;-.869,2.0031,0;
Duplicates	ChEBI193512_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193512_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193512_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193512_p0_t0.sdf