CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192364 (105997)

Formula C₁₇H₂₃O₁₁

MW 403.36

InChIKey MQLSOVRLZHTATK-UHMGXPBRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.92

logP -1.8908

PSA 172.21

MR 89.616

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.03019

PM7_Total_Energy_ev -5647.86507

PM7_Electronic_Energy_ev -45402.69909

PM7_Dipole_Debye 18.27265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.752

PM7_LUMO_Energy_ev 2.6

PM7_COSMO_Area_square_ang 378.07

PM7_COSMO_Volue_cubic_ang 455.02

PM7_Electron_Affinity_ev -2.6

PM7_Ionization_Energy_ev 4.752

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -1.076

PM7_Electronigativity_ev 1.076

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 0.1574776931447225

OPENEYE_Name 2-[(2~{S},3~{R},4~{S})-5-methoxycarbonyl-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-4-yl]acetate

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

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

InChI 1/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/p-1/fC17H23O11/q-1

InChI_3D 1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1

AuxInfo 1/1/N:3,15,4,16,17,1,8,7,2,12,6,10,9,11,5,13,14,26,18,20,24,23,25,19,27,21,22,28/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;;s2;s4s7;;s9;s9;s10;s8;s11;;s6s7;s12;s6;d5;d6;s1s13;s12s14;s9;s10;s11;s17;s5s15;s13s14;s1;s3;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;/rC:-.8675,1.5027,0;-.8675,.4975,0;3.2333,.0331,0;2.5912,.7997,0;-1.7328,-.0038,0;1.7656,-2.1083,0;;.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;2.7506,-1.9356,0;-2.5995,.495,0;1.4227,-3.0477,0;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;-.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 ChEBI192364

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192364.sdf

Formula	C₁₇H₂₃O₁₁
MW	403.36
InChIKey	MQLSOVRLZHTATK-UHMGXPBRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.92
logP	-1.8908
PSA	172.21
MR	89.616
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.03019
PM7_Total_Energy_ev	-5647.86507
PM7_Electronic_Energy_ev	-45402.69909
PM7_Dipole_Debye	18.27265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.752
PM7_LUMO_Energy_ev	2.6
PM7_COSMO_Area_square_ang	378.07
PM7_COSMO_Volue_cubic_ang	455.02
PM7_Electron_Affinity_ev	-2.6
PM7_Ionization_Energy_ev	4.752
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-1.076
PM7_Electronigativity_ev	1.076
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	0.1574776931447225
OPENEYE_Name	2-[(2~{S},3~{R},4~{S})-5-methoxycarbonyl-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-4-yl]acetate
SMILES	C1=C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)C=C)CC(=O)[O-])C(=O)OC
Canonical_SMILES	C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/p-1/fC17H23O11/q-1
InChI_3D	1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
AuxInfo	1/1/N:3,15,4,16,17,1,8,7,2,12,6,10,9,11,5,13,14,26,18,20,24,23,25,19,27,21,22,28/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;;s2;s4s7;;s9;s9;s10;s8;s11;;s6s7;s12;s6;d5;d6;s1s13;s12s14;s9;s10;s11;s17;s5s15;s13s14;s1;s3;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;/rC:-.8675,1.5027,0;-.8675,.4975,0;3.2333,.0331,0;2.5912,.7997,0;-1.7328,-.0038,0;1.7656,-2.1083,0;;.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;2.7506,-1.9356,0;-2.5995,.495,0;1.4227,-3.0477,0;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;-.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	ChEBI192364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192364.sdf