CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183501_s0 (98318)

Formula C₁₉H₂₈O₁₀

MW 416.42

InChIKey UKSHFSUBKYPKMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.24

logP -1.5696

PSA 166.14

MR 98.0418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.72285

PM7_Total_Energy_ev -5664.6174

PM7_Electronic_Energy_ev -45361.94601

PM7_Dipole_Debye 5.5893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 419.41

PM7_COSMO_Volue_cubic_ang 486.59

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.4159563448727748

OPENEYE_Name [4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl (2~{S},3~{S})-2,3-dihydroxy-3-methyl-pentanoate

SMILES c1cc(ccc1COC(=O)C(C(C)(CC)O)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@H]([C@](CC)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H28O10/c1-3-19(2,26)16(24)17(25)27-9-10-4-6-11(7-5-10)28-18-15(23)14(22)13(21)12(8-20)29-18/h4-7,12-16,18,20-24,26H,3,8-9H2,1-2H3

InChI_3D 1S/C19H28O10/c1-3-19(2,26)16(24)17(25)27-9-10-4-6-11(7-5-10)28-18-15(23)14(22)13(21)12(8-20)29-18/h4-7,12-16,18,20-24,26H,3,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18-,19+/m1/s1

AuxInfo 1/0/N:13,14,17,1,2,3,4,16,15,5,6,11,9,8,10,18,7,12,19,25,23,22,24,26,20,27,29,28,21/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;;;s5;s11;s13;s7;s14s17s18;d7;s11s12;s8;s9;s10;s16;s18;s19;s6s12;s7s15;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s25;s26;s27;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-1.1926,5.3312,0;.0936,3.786,0;-3.4576,6.6985,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0167,9.7728,0;-5.5057,7.5959,0;-1.8323,6.0997,0;-2.5903,1.1954,0;-5.3769,9.0042,0;-4.0974,7.4671,0;-4.7371,8.2357,0;-3.8033,5.7602,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.3288,8.1069,0;-3.9686,8.8754,0;1.2132,2.441,0;-2.4721,6.8683,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.401,9.4529,0;-5.6324,10.0927,0;-6.3366,10.1571,0;-5.1858,7.2116,0;-5.8256,7.9802,0;-5.89,7.276,0;-2.2166,5.7798,0;-1.4481,6.4196,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.9926,9.3241,0;-5.7612,8.6843,0;-4.4816,7.1472,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-2.8596,7.934,0;-4.0535,9.3682,0;

Duplicates ChEBI183501_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183501_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183501_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183501_s0.sdf

Formula	C₁₉H₂₈O₁₀
MW	416.42
InChIKey	UKSHFSUBKYPKMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.24
logP	-1.5696
PSA	166.14
MR	98.0418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.72285
PM7_Total_Energy_ev	-5664.6174
PM7_Electronic_Energy_ev	-45361.94601
PM7_Dipole_Debye	5.5893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	419.41
PM7_COSMO_Volue_cubic_ang	486.59
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.4159563448727748
OPENEYE_Name	[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl (2~{S},3~{S})-2,3-dihydroxy-3-methyl-pentanoate
SMILES	c1cc(ccc1COC(=O)C(C(C)(CC)O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@H]([C@](CC)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H28O10/c1-3-19(2,26)16(24)17(25)27-9-10-4-6-11(7-5-10)28-18-15(23)14(22)13(21)12(8-20)29-18/h4-7,12-16,18,20-24,26H,3,8-9H2,1-2H3
InChI_3D	1S/C19H28O10/c1-3-19(2,26)16(24)17(25)27-9-10-4-6-11(7-5-10)28-18-15(23)14(22)13(21)12(8-20)29-18/h4-7,12-16,18,20-24,26H,3,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18-,19+/m1/s1
AuxInfo	1/0/N:13,14,17,1,2,3,4,16,15,5,6,11,9,8,10,18,7,12,19,25,23,22,24,26,20,27,29,28,21/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;;;s5;s11;s13;s7;s14s17s18;d7;s11s12;s8;s9;s10;s16;s18;s19;s6s12;s7s15;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s25;s26;s27;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-1.1926,5.3312,0;.0936,3.786,0;-3.4576,6.6985,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0167,9.7728,0;-5.5057,7.5959,0;-1.8323,6.0997,0;-2.5903,1.1954,0;-5.3769,9.0042,0;-4.0974,7.4671,0;-4.7371,8.2357,0;-3.8033,5.7602,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.3288,8.1069,0;-3.9686,8.8754,0;1.2132,2.441,0;-2.4721,6.8683,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.401,9.4529,0;-5.6324,10.0927,0;-6.3366,10.1571,0;-5.1858,7.2116,0;-5.8256,7.9802,0;-5.89,7.276,0;-2.2166,5.7798,0;-1.4481,6.4196,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.9926,9.3241,0;-5.7612,8.6843,0;-4.4816,7.1472,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-2.8596,7.934,0;-4.0535,9.3682,0;
Duplicates	ChEBI183501_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183501_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183501_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183501_s0.sdf