CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4352 (1709)

Formula C₂₆H₃₄O₁₄

MW 570.55

InChIKey FBXYOMVTZDVTHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.59

logP -2.4842

PSA 217.97

MR 132.216

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.88878

PM7_Total_Energy_ev -7785.5935

PM7_Electronic_Energy_ev -74331.68354

PM7_Dipole_Debye 6.57439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 515.23

PM7_COSMO_Volue_cubic_ang 639.81

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.1652391105973963

OPENEYE_Name (2~{R})-2-[1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-methyl-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one

SMILES c1c2c(cc3c1CC(O3)C(C)(C)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3

InChI_3D 1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,25+/m1/s1

AuxInfo 1/0/N:22,23,7,8,1,10,2,24,25,3,4,5,6,18,19,17,9,13,11,12,15,16,14,20,21,26,37,38,27,34,32,33,35,36,29,28,30,31,39,40/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;;;s11;s12;s11;s12;s10;s13;s14;s15;s16;;;s18;s19;s17s22s23;d9;s5s9;s6s17;s18s20;s19s21;s11;s12;s13;s15;s16;s24;s25;s14s20;s21s26;s1;s2;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s32;s33;s34;s35;s36;s37;s38;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;12.261,-3.7961,0;8.4672,-1.4245,0;12.8906,-3.0191,0;9.0922,-.6438,0;11.2724,-3.645,0;7.4777,-1.2792,0;5.0324,.4839,0;12.528,-2.0816,0;8.7241,.2915,0;10.9098,-2.7075,0;7.1096,-.3439,0;5.1136,1.8958,0;6.5255,1.8146,0;12.4998,-.3318,0;8.6857,2.0411,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;11.5357,-1.9211,0;7.7309,.4463,0;11.6971,-5.4527,0;7.913,-3.0844,0;14.0395,-4.3392,0;9.5558,-3.985,0;5.7631,-1.6293,0;12.4838,.668,0;8.6637,3.0409,0;10.2489,-1.9571,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;12.6987,-4.0378,0;8.9063,-1.6636,0;13.3188,-2.7609,0;9.5189,-.3831,0;11.2834,-4.1449,0;7.4916,-1.779,0;5.4022,.1474,0;13.0187,-1.9859,0;9.2143,.3901,0;10.4824,-2.967,0;6.6837,-.6058,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;12.9998,-.3238,0;11.9999,-.3399,0;9.1856,2.0521,0;8.1858,2.0301,0;12.0264,-5.8289,0;8.2445,-3.4587,0;14.5303,-4.2435,0;9.3947,-4.4583,0;5.6048,-2.1035,0;12.9127,.9249,0;9.0912,3.3003,0;

Duplicates ChEBI4352

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4352.sdf

Formula	C₂₆H₃₄O₁₄
MW	570.55
InChIKey	FBXYOMVTZDVTHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.59
logP	-2.4842
PSA	217.97
MR	132.216
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.88878
PM7_Total_Energy_ev	-7785.5935
PM7_Electronic_Energy_ev	-74331.68354
PM7_Dipole_Debye	6.57439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	515.23
PM7_COSMO_Volue_cubic_ang	639.81
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.1652391105973963
OPENEYE_Name	(2~{R})-2-[1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-methyl-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1CC(O3)C(C)(C)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3
InChI_3D	1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,25+/m1/s1
AuxInfo	1/0/N:22,23,7,8,1,10,2,24,25,3,4,5,6,18,19,17,9,13,11,12,15,16,14,20,21,26,37,38,27,34,32,33,35,36,29,28,30,31,39,40/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;;;s11;s12;s11;s12;s10;s13;s14;s15;s16;;;s18;s19;s17s22s23;d9;s5s9;s6s17;s18s20;s19s21;s11;s12;s13;s15;s16;s24;s25;s14s20;s21s26;s1;s2;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s32;s33;s34;s35;s36;s37;s38;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;12.261,-3.7961,0;8.4672,-1.4245,0;12.8906,-3.0191,0;9.0922,-.6438,0;11.2724,-3.645,0;7.4777,-1.2792,0;5.0324,.4839,0;12.528,-2.0816,0;8.7241,.2915,0;10.9098,-2.7075,0;7.1096,-.3439,0;5.1136,1.8958,0;6.5255,1.8146,0;12.4998,-.3318,0;8.6857,2.0411,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;11.5357,-1.9211,0;7.7309,.4463,0;11.6971,-5.4527,0;7.913,-3.0844,0;14.0395,-4.3392,0;9.5558,-3.985,0;5.7631,-1.6293,0;12.4838,.668,0;8.6637,3.0409,0;10.2489,-1.9571,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;12.6987,-4.0378,0;8.9063,-1.6636,0;13.3188,-2.7609,0;9.5189,-.3831,0;11.2834,-4.1449,0;7.4916,-1.779,0;5.4022,.1474,0;13.0187,-1.9859,0;9.2143,.3901,0;10.4824,-2.967,0;6.6837,-.6058,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;12.9998,-.3238,0;11.9999,-.3399,0;9.1856,2.0521,0;8.1858,2.0301,0;12.0264,-5.8289,0;8.2445,-3.4587,0;14.5303,-4.2435,0;9.3947,-4.4583,0;5.6048,-2.1035,0;12.9127,.9249,0;9.0912,3.3003,0;
Duplicates	ChEBI4352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4352.sdf