CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18002 (6760)

Formula C₁₇H₂₄O₁₀

MW 388.37

InChIKey CSKKDSFETGLMSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -1.7765

PSA 151.98

MR 88.0442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.74045

PM7_Total_Energy_ev -5363.64215

PM7_Electronic_Energy_ev -42683.39223

PM7_Dipole_Debye 2.74089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 374.51

PM7_COSMO_Volue_cubic_ang 442.43

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 2.638453284373725

OPENEYE_Name methyl (2~{S},3~{R},4~{S})-4-(2-oxoethyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate

SMILES C1=C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)C=C)CC=O)C(=O)OC

Canonical_SMILES O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3

InChI_3D 1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1

AuxInfo 1/0/N:3,15,4,16,5,17,1,8,7,2,12,10,9,11,6,13,14,18,25,23,22,24,19,26,20,21,27/rA:51cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s2;s4s7;;s9;s9;s10;s8;s11;;s5s7;s12;d5;d6;s1s13;s12s14;s9;s10;s11;s17;s6s15;s13s14;s1;s3;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;/rC:-.8675,1.5027,0;-.8675,.4975,0;3.2333,.0331,0;2.5912,.7997,0;1.7656,-2.1083,0;-1.7328,-.0038,0;;.8675,.4975,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-2.5966,-1.505,0;1.1236,-1.3417,0;3.6396,2.441,0;1.4227,-3.0477,0;-2.5995,.495,0;0,2.0104,0;2.4264,2.8717,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;3.9854,1.5027,0;-1.7313,-1.0038,0;1.2132,2.441,0;-1.3012,1.7514,0;3.7257,.1194,0;3.0618,-.4366,0;2.7627,1.2694,0;2.2581,-2.022,0;-.321,-.3833,0;1.0376,.0273,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.1088,2.6139,0;3.1705,2.2682,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;4.4781,1.4178,0;

Duplicates ChEBI18002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18002.sdf

Formula	C₁₇H₂₄O₁₀
MW	388.37
InChIKey	CSKKDSFETGLMSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-1.7765
PSA	151.98
MR	88.0442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.74045
PM7_Total_Energy_ev	-5363.64215
PM7_Electronic_Energy_ev	-42683.39223
PM7_Dipole_Debye	2.74089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	374.51
PM7_COSMO_Volue_cubic_ang	442.43
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	2.638453284373725
OPENEYE_Name	methyl (2~{S},3~{R},4~{S})-4-(2-oxoethyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate
SMILES	C1=C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)C=C)CC=O)C(=O)OC
Canonical_SMILES	O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3
InChI_3D	1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
AuxInfo	1/0/N:3,15,4,16,5,17,1,8,7,2,12,10,9,11,6,13,14,18,25,23,22,24,19,26,20,21,27/rA:51cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s2;s4s7;;s9;s9;s10;s8;s11;;s5s7;s12;d5;d6;s1s13;s12s14;s9;s10;s11;s17;s6s15;s13s14;s1;s3;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;/rC:-.8675,1.5027,0;-.8675,.4975,0;3.2333,.0331,0;2.5912,.7997,0;1.7656,-2.1083,0;-1.7328,-.0038,0;;.8675,.4975,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-2.5966,-1.505,0;1.1236,-1.3417,0;3.6396,2.441,0;1.4227,-3.0477,0;-2.5995,.495,0;0,2.0104,0;2.4264,2.8717,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;3.9854,1.5027,0;-1.7313,-1.0038,0;1.2132,2.441,0;-1.3012,1.7514,0;3.7257,.1194,0;3.0618,-.4366,0;2.7627,1.2694,0;2.2581,-2.022,0;-.321,-.3833,0;1.0376,.0273,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.1088,2.6139,0;3.1705,2.2682,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;4.4781,1.4178,0;
Duplicates	ChEBI18002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18002.sdf