CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185696 (100295)

Formula C₁₇H₁₄O₁₀S

MW 410.35

InChIKey NQHBTXFVHIYSTF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 3.1508

PSA 161.11

MR 97.1708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.31209

PM7_Total_Energy_ev -5404.89421

PM7_Electronic_Energy_ev -40351.0131

PM7_Dipole_Debye 9.95608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 367.07

PM7_COSMO_Volue_cubic_ang 405.33

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 3.663799536008365

OPENEYE_Name [5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-3-yl] hydrogen sulfate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OS(=O)(=O)O)O)O

InChI 1/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,9,8,10,7,12,11,14,13,15,23,22,18,19,20,24,25,26,21,27,28/E:(3,4)(5,6)(21,22,23)/F:16,17,1,2,3,4,5,6,9,8,10,7,12,11,14,13,15,23,22,18,24,19,20,25,26,21,27,28/E:(3,4)(5,6)(22,23)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;;d14;;;s8s13;s11;s12;;s9s16;s10s17;s15;d19d20s24s27;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;7.82,2.4985,0;-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;.8675,-1.4978,0;-.8653,-.5013,0;4.9839,-2.8826,0;6.9552,3.0005,0;-.8675,1.5031,0;4.9893,-.8827,0;4.9866,-1.8826,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.5503,-3.1315,0;

Duplicates ChEBI185696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185696.sdf

Formula	C₁₇H₁₄O₁₀S
MW	410.35
InChIKey	NQHBTXFVHIYSTF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	3.1508
PSA	161.11
MR	97.1708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.31209
PM7_Total_Energy_ev	-5404.89421
PM7_Electronic_Energy_ev	-40351.0131
PM7_Dipole_Debye	9.95608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	367.07
PM7_COSMO_Volue_cubic_ang	405.33
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	3.663799536008365
OPENEYE_Name	[5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OS(=O)(=O)O)O)O
InChI	1/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,9,8,10,7,12,11,14,13,15,23,22,18,19,20,24,25,26,21,27,28/E:(3,4)(5,6)(21,22,23)/F:16,17,1,2,3,4,5,6,9,8,10,7,12,11,14,13,15,23,22,18,24,19,20,25,26,21,27,28/E:(3,4)(5,6)(22,23)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;;d14;;;s8s13;s11;s12;;s9s16;s10s17;s15;d19d20s24s27;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;7.82,2.4985,0;-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;.8675,-1.4978,0;-.8653,-.5013,0;4.9839,-2.8826,0;6.9552,3.0005,0;-.8675,1.5031,0;4.9893,-.8827,0;4.9866,-1.8826,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.5503,-3.1315,0;
Duplicates	ChEBI185696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185696.sdf