CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193207_s0 (106581)

Formula C₁₉H₂₀O₉

MW 392.36

InChIKey KDRAHWWVJRTWMO-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.4872

PSA 146.66

MR 96.9442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.85512

PM7_Total_Energy_ev -5260.29371

PM7_Electronic_Energy_ev -39939.84838

PM7_Dipole_Debye 5.63293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 385.69

PM7_COSMO_Volue_cubic_ang 428.76

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.1097739445494645

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-[(~{E})-but-1-enyl]-1-oxo-isochromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1cc(oc2=O)C=CCC)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES CC/C=C/c1cc2ccc(cc2c(=O)o1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C19H20O9/c1-2-3-4-10-7-9-5-6-11(8-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H20O9/c1-2-3-4-10-7-9-5-6-11(8-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/b4-3+/t13-,14-,15-,16-,19+/m0/s1

AuxInfo 1/1/N:18,19,11,10,1,2,7,3,4,9,6,5,15,14,16,13,12,8,17,26,25,27,21,24,20,22,28,23/E:(23,24)/F:18,19,11,10,1,2,7,3,4,9,6,5,15,14,16,13,12,8,17,26,25,27,24,21,20,22,28,23/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s12;s14;s15;s16;s6s17;s1;s2;s3;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.9893,-.8826,0;4.9866,-1.8826,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;3.2519,-2.878,0;4.1193,-2.3803,0;2.6051,2.5109,0;-1.7542,3.2342,0;3.4774,1.0034,0;-2.0768,1.9447,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;5.423,-.6338,0;5.419,-2.1338,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;3.5007,-3.3117,0;3.0031,-2.4443,0;2.8182,-3.1269,0;4.3681,-2.814,0;3.8704,-1.9466,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI193207_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193207_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193207_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193207_s0.sdf

Formula	C₁₉H₂₀O₉
MW	392.36
InChIKey	KDRAHWWVJRTWMO-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.4872
PSA	146.66
MR	96.9442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.85512
PM7_Total_Energy_ev	-5260.29371
PM7_Electronic_Energy_ev	-39939.84838
PM7_Dipole_Debye	5.63293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	385.69
PM7_COSMO_Volue_cubic_ang	428.76
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.1097739445494645
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-[(~{E})-but-1-enyl]-1-oxo-isochromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1cc(oc2=O)C=CCC)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	CC/C=C/c1cc2ccc(cc2c(=O)o1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C19H20O9/c1-2-3-4-10-7-9-5-6-11(8-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H20O9/c1-2-3-4-10-7-9-5-6-11(8-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/b4-3+/t13-,14-,15-,16-,19+/m0/s1
AuxInfo	1/1/N:18,19,11,10,1,2,7,3,4,9,6,5,15,14,16,13,12,8,17,26,25,27,21,24,20,22,28,23/E:(23,24)/F:18,19,11,10,1,2,7,3,4,9,6,5,15,14,16,13,12,8,17,26,25,27,24,21,20,22,28,23/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s12;s14;s15;s16;s6s17;s1;s2;s3;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.9893,-.8826,0;4.9866,-1.8826,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;3.2519,-2.878,0;4.1193,-2.3803,0;2.6051,2.5109,0;-1.7542,3.2342,0;3.4774,1.0034,0;-2.0768,1.9447,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;5.423,-.6338,0;5.419,-2.1338,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;3.5007,-3.3117,0;3.0031,-2.4443,0;2.8182,-3.1269,0;4.3681,-2.814,0;3.8704,-1.9466,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI193207_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193207_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193207_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193207_s0.sdf