CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190898_s0 (104782)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey SGTWJYQCVFYKSQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP -0.0105

PSA 155.89

MR 98.1882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.178

PM7_Total_Energy_ev -5554.99357

PM7_Electronic_Energy_ev -42900.49443

PM7_Dipole_Debye 6.71673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 389.82

PM7_COSMO_Volue_cubic_ang 437.19

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.244189832206361

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[6-[(~{E})-2-methoxyvinyl]-7-methyl-2-oxo-chromen-3-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1c2c(cc(c1C=COC)C)oc(=O)c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES CO/C=C/c1cc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]3O)O)O)c(=O)oc2cc1C

InChI 1/C19H20O10/c1-8-5-11-10(6-9(8)3-4-26-2)7-12(18(25)27-11)28-19-15(22)13(20)14(21)16(29-19)17(23)24/h3-7,13-16,19-22H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H20O10/c1-8-5-11-10(6-9(8)3-4-26-2)7-12(18(25)27-11)28-19-15(22)13(20)14(21)16(29-19)17(23)24/h3-7,13-16,19-22H,1-2H3,(H,23,24)/b4-3+/t13-,14-,15-,16-,19+/m0/s1

AuxInfo 1/1/N:18,19,10,11,2,1,7,5,4,3,6,8,15,14,16,13,12,9,17,26,25,27,21,24,20,29,22,28,23/E:(23,24)/F:18,19,10,11,2,1,7,5,4,3,6,8,15,14,16,13,12,9,17,26,25,27,24,21,20,29,22,28,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;d7;s8;s4;w10;;s12;s13;s14;s15;s16;s5;;d9;d12;s6s9;s13s17;s12;s14;s15;s16;s8s17;s11s19;s1;s2;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s25;s26;s27;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8639,-1.5013,0;6.6153,-1.3509,0;5.9645,-2.1101,0;5.6145,-3.0524,0;4.628,-3.2166,0;3.9881,-2.4482,0;4.3381,-1.5059,0;-1.5182,1.8762,0;-1.7277,-3.0025,0;4.3446,1.5014,0;6.2833,-.4076,0;2.6052,1.5109,0;5.3281,-1.3321,0;7.5983,-1.5349,0;5.5995,-4.8023,0;3.1076,-4.0831,0;3.1249,-1.9433,0;4.3408,-.5059,0;-1.7292,-2.0025,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2987,-.2519,0;-.4305,-1.7506,0;6.3954,-2.3638,0;6.1062,-3.1429,0;4.7955,-3.6878,0;3.6649,-2.8297,0;3.8461,-1.4168,0;-1.2695,2.3099,0;-1.7669,1.4424,0;-1.9519,2.1249,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;7.9237,-1.1553,0;6.0304,-5.056,0;3.1048,-4.5831,0;2.6905,-2.1909,0;

Duplicates ChEBI190898_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190898_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190898_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190898_s0.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	SGTWJYQCVFYKSQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	-0.0105
PSA	155.89
MR	98.1882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.178
PM7_Total_Energy_ev	-5554.99357
PM7_Electronic_Energy_ev	-42900.49443
PM7_Dipole_Debye	6.71673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	389.82
PM7_COSMO_Volue_cubic_ang	437.19
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.244189832206361
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[6-[(~{E})-2-methoxyvinyl]-7-methyl-2-oxo-chromen-3-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc(c1C=COC)C)oc(=O)c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	CO/C=C/c1cc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]3O)O)O)c(=O)oc2cc1C
InChI	1/C19H20O10/c1-8-5-11-10(6-9(8)3-4-26-2)7-12(18(25)27-11)28-19-15(22)13(20)14(21)16(29-19)17(23)24/h3-7,13-16,19-22H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H20O10/c1-8-5-11-10(6-9(8)3-4-26-2)7-12(18(25)27-11)28-19-15(22)13(20)14(21)16(29-19)17(23)24/h3-7,13-16,19-22H,1-2H3,(H,23,24)/b4-3+/t13-,14-,15-,16-,19+/m0/s1
AuxInfo	1/1/N:18,19,10,11,2,1,7,5,4,3,6,8,15,14,16,13,12,9,17,26,25,27,21,24,20,29,22,28,23/E:(23,24)/F:18,19,10,11,2,1,7,5,4,3,6,8,15,14,16,13,12,9,17,26,25,27,24,21,20,29,22,28,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;d7;s8;s4;w10;;s12;s13;s14;s15;s16;s5;;d9;d12;s6s9;s13s17;s12;s14;s15;s16;s8s17;s11s19;s1;s2;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s25;s26;s27;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8639,-1.5013,0;6.6153,-1.3509,0;5.9645,-2.1101,0;5.6145,-3.0524,0;4.628,-3.2166,0;3.9881,-2.4482,0;4.3381,-1.5059,0;-1.5182,1.8762,0;-1.7277,-3.0025,0;4.3446,1.5014,0;6.2833,-.4076,0;2.6052,1.5109,0;5.3281,-1.3321,0;7.5983,-1.5349,0;5.5995,-4.8023,0;3.1076,-4.0831,0;3.1249,-1.9433,0;4.3408,-.5059,0;-1.7292,-2.0025,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2987,-.2519,0;-.4305,-1.7506,0;6.3954,-2.3638,0;6.1062,-3.1429,0;4.7955,-3.6878,0;3.6649,-2.8297,0;3.8461,-1.4168,0;-1.2695,2.3099,0;-1.7669,1.4424,0;-1.9519,2.1249,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;7.9237,-1.1553,0;6.0304,-5.056,0;3.1048,-4.5831,0;2.6905,-2.1909,0;
Duplicates	ChEBI190898_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190898_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190898_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190898_s0.sdf