CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8178 (3648)

Formula C₂₉H₃₀O₁₃

MW 586.55

InChIKey KQSAUOPDQAYSSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.02

logP 1.2725

PSA 179.67

MR 143.229

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.79686

PM7_Total_Energy_ev -7803.95165

PM7_Electronic_Energy_ev -78506.09806

PM7_Dipole_Debye 7.6072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 507.09

PM7_COSMO_Volue_cubic_ang 652.56

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.4917636665365093

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylate

SMILES c1cc2c(cc1c3c4cc(c(cc4cc(c3C(=O)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C)OC)OC)OCO2

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2c(COC(=O)C)cc3c(c2c2ccc4c(c2)OCO4)cc(c(c3)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3

InChI_3D 1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1

AuxInfo 1/0/N:25,26,27,1,2,3,6,4,5,29,28,19,18,9,7,12,8,13,15,16,14,23,10,11,21,20,22,17,24,38,31,36,35,37,30,39,40,42,32,33,34,41/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5s7;s1d6;d8s9;s10;s3d11;s2;s6d13;d4;d5s15;s11;;;;s20;s20;s21;s22;s18;;;s12;s23;d17;d18;s13s19;s14s19;s23s24;s20;s21;s22;s29;s15s26;s16s27;s17s24;s18s28;s1;s2;s3;s4;s5;s6;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;/rC:;.868,.5079,0;-3.2547,-2.891,0;-4.1258,-1.3895,0;-2.384,-.3836,0;.868,-1.5037,0;-3.2596,-1.8894,0;-2.3887,-1.3864,0;0,-1.0058,0;-1.5143,-1.8829,0;-1.5187,-2.8885,0;-2.389,-3.3925,0;1.736,0,0;1.736,-1.0071,0;-4.1287,-.3846,0;-3.2578,.1183,0;-.6534,-3.3897,0;-3.2551,-5.8925,0;3.2858,-.5036,0;1.8376,-5.4934,0;2.1874,-4.5565,0;.8523,-5.6646,0;1.5455,-3.783,0;.2103,-4.891,0;-3.2551,-6.8925,0;-4.997,1.1141,0;-2.3943,2.3693,0;-2.389,-4.3925,0;3.0674,-2.9193,0;.2133,-2.891,0;-4.1211,-5.3925,0;2.6938,.311,0;2.6938,-1.3184,0;.5537,-3.9463,0;1.8298,-7.2434,0;3.6965,-5.4427,0;-.6671,-6.5328,0;3.9371,-2.4257,0;-4.9955,.1141,0;-3.2598,1.8683,0;-.6549,-4.3897,0;-2.389,-5.3925,0;-.4337,.2487,0;.868,1.0079,0;-3.6873,-3.1418,0;-4.5584,-1.6401,0;-1.9507,-.1342,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.3294,-5.5834,0;2.5112,-4.1756,0;1.0217,-6.135,0;1.3789,-3.3116,0;-.1124,-5.2729,0;-2.7551,-6.8925,0;-3.7551,-6.8925,0;-3.2551,-7.3925,0;-5.497,1.1133,0;-4.497,1.1148,0;-4.9978,1.6141,0;-2.1438,1.9366,0;-2.6448,2.8021,0;-1.9616,2.6198,0;-2.889,-4.3925,0;-1.889,-4.3925,0;3.3142,-3.3541,0;2.8206,-2.4844,0;2.2617,-7.4953,0;4.1313,-5.1959,0;-.6694,-7.0328,0;4.3683,-2.6789,0;

Duplicates ChEBI8178

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8178.sdf

Formula	C₂₉H₃₀O₁₃
MW	586.55
InChIKey	KQSAUOPDQAYSSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.02
logP	1.2725
PSA	179.67
MR	143.229
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.79686
PM7_Total_Energy_ev	-7803.95165
PM7_Electronic_Energy_ev	-78506.09806
PM7_Dipole_Debye	7.6072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	507.09
PM7_COSMO_Volue_cubic_ang	652.56
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.4917636665365093
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylate
SMILES	c1cc2c(cc1c3c4cc(c(cc4cc(c3C(=O)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C)OC)OC)OCO2
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2c(COC(=O)C)cc3c(c2c2ccc4c(c2)OCO4)cc(c(c3)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3
InChI_3D	1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1
AuxInfo	1/0/N:25,26,27,1,2,3,6,4,5,29,28,19,18,9,7,12,8,13,15,16,14,23,10,11,21,20,22,17,24,38,31,36,35,37,30,39,40,42,32,33,34,41/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5s7;s1d6;d8s9;s10;s3d11;s2;s6d13;d4;d5s15;s11;;;;s20;s20;s21;s22;s18;;;s12;s23;d17;d18;s13s19;s14s19;s23s24;s20;s21;s22;s29;s15s26;s16s27;s17s24;s18s28;s1;s2;s3;s4;s5;s6;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;/rC:;.868,.5079,0;-3.2547,-2.891,0;-4.1258,-1.3895,0;-2.384,-.3836,0;.868,-1.5037,0;-3.2596,-1.8894,0;-2.3887,-1.3864,0;0,-1.0058,0;-1.5143,-1.8829,0;-1.5187,-2.8885,0;-2.389,-3.3925,0;1.736,0,0;1.736,-1.0071,0;-4.1287,-.3846,0;-3.2578,.1183,0;-.6534,-3.3897,0;-3.2551,-5.8925,0;3.2858,-.5036,0;1.8376,-5.4934,0;2.1874,-4.5565,0;.8523,-5.6646,0;1.5455,-3.783,0;.2103,-4.891,0;-3.2551,-6.8925,0;-4.997,1.1141,0;-2.3943,2.3693,0;-2.389,-4.3925,0;3.0674,-2.9193,0;.2133,-2.891,0;-4.1211,-5.3925,0;2.6938,.311,0;2.6938,-1.3184,0;.5537,-3.9463,0;1.8298,-7.2434,0;3.6965,-5.4427,0;-.6671,-6.5328,0;3.9371,-2.4257,0;-4.9955,.1141,0;-3.2598,1.8683,0;-.6549,-4.3897,0;-2.389,-5.3925,0;-.4337,.2487,0;.868,1.0079,0;-3.6873,-3.1418,0;-4.5584,-1.6401,0;-1.9507,-.1342,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.3294,-5.5834,0;2.5112,-4.1756,0;1.0217,-6.135,0;1.3789,-3.3116,0;-.1124,-5.2729,0;-2.7551,-6.8925,0;-3.7551,-6.8925,0;-3.2551,-7.3925,0;-5.497,1.1133,0;-4.497,1.1148,0;-4.9978,1.6141,0;-2.1438,1.9366,0;-2.6448,2.8021,0;-1.9616,2.6198,0;-2.889,-4.3925,0;-1.889,-4.3925,0;3.3142,-3.3541,0;2.8206,-2.4844,0;2.2617,-7.4953,0;4.1313,-5.1959,0;-.6694,-7.0328,0;4.3683,-2.6789,0;
Duplicates	ChEBI8178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8178.sdf