CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5427 (2307)

Formula C₃₅H₃₉O₁₉

MW 763.68

InChIKey URCVASXWNJQAEH-OEZTTWRVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 94

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 101

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 0.09

logP -1.096

PSA 257.05

MR 171.84

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -738.5642

PM7_Total_Energy_ev -10435.49128

PM7_Electronic_Energy_ev -123990.31572

PM7_Dipole_Debye 14.66416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.153

PM7_LUMO_Energy_ev 1.392

PM7_COSMO_Area_square_ang 586.28

PM7_COSMO_Volue_cubic_ang 827.88

PM7_Electron_Affinity_ev -1.392

PM7_Ionization_Energy_ev 6.153

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -2.3805

PM7_Electronigativity_ev 2.3805

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 0.7510643141153082

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-[[(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{S})-7,8-dihydroxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC6C(C(C(C(O6)C(=O)[O-])O)O)O)OC)OC7C(C(C8C(O7)COC(O8)C)O)O

Canonical_SMILES COc1cc(cc(c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C

InChI 1/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/fC35H39O19/q-1

InChI_3D 1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1

AuxInfo 1/1/N:33,34,35,3,4,1,2,15,16,17,32,7,5,6,22,8,9,10,11,23,18,20,27,25,26,29,28,19,12,24,21,14,13,31,30,48,46,47,50,49,36,38,37,52,53,42,41,39,40,45,44,54,51,43/E:(2,3)(4,5)(18,19)(41,42)(44,45)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;;;s5s7;s6;s13s18;s14;s15s19s20;s16;s23;s21;s24;s25;s26;s27;s29;s28;;s32;;;s14;d13;d14;s8s17;s9s17;s13s15;s16s32;s21s30;s23s31;s24s32;s25;s26;s27;s28;s29;s12s30;s10s34;s11s35;s19s31;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s46;s47;s48;s49;s50;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-6.2693,-2.1528,0;-4.9383,-3.2658,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.9141,-2.9239,0;-5.5831,-4.0369,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-8.4338,-6.7356,0;-5.9974,.8422,0;-7.6603,5.1516,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-9.0718,-5.9656,0;-5.0327,.5285,0;-6.7954,4.6464,0;-5.9243,5.149,0;-9.9412,-5.461,0;-5.0536,4.6515,0;-9.936,-4.461,0;-5.0559,3.6438,0;-9.0703,-3.9604,0;-8.2009,-4.465,0;-5.927,3.1412,0;-6.7898,6.6536,0;-5.6679,7.9967,0;-8.2395,-1.8089,0;-5.876,-5.744,0;-8.7816,-7.6732,0;-6.3065,-1.7503,0;-7.4479,-6.5681,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.6615,6.1522,0;-8.1972,-5.4701,0;-6.7957,3.6464,0;-5.9169,6.1545,0;-11.6633,-5.1499,0;-4.7136,5.5919,0;-10.5324,-2.8158,0;-3.332,3.9448,0;-9.7128,-3.1942,0;-7.2158,-4.637,0;-7.8987,-2.749,0;-5.2368,-4.975,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4404,-1.683,0;-4.4456,-3.3511,0;-6.4304,1.0922,0;-5.794,1.2989,0;-7.8327,4.6823,0;-8.1526,5.2389,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-9.3948,-6.3473,0;-5.4372,.2347,0;-6.794,5.1464,0;-5.9232,4.649,0;-10.1137,-5.9303,0;-4.5612,4.5646,0;-10.4287,-4.5463,0;-4.8854,3.1738,0;-8.7484,-3.5778,0;-8.0298,-3.9952,0;-6.2493,2.7589,0;-7.1113,7.0365,0;-6.0517,8.3173,0;-5.2842,7.6762,0;-5.3474,8.3805,0;-7.7694,-1.6385,0;-8.4099,-1.3388,0;-8.7096,-1.9793,0;-5.4915,-6.0636,0;-6.1956,-6.1285,0;-6.2605,-5.4244,0;-11.9863,-5.5316,0;-4.2214,5.6799,0;-11.0247,-2.7283,0;-3.0113,3.5613,0;-9.5417,-2.7244,0;

Duplicates ChEBI5427

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5427.sdf

Formula	C₃₅H₃₉O₁₉
MW	763.68
InChIKey	URCVASXWNJQAEH-OEZTTWRVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	94
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	101
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	0.09
logP	-1.096
PSA	257.05
MR	171.84
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-738.5642
PM7_Total_Energy_ev	-10435.49128
PM7_Electronic_Energy_ev	-123990.31572
PM7_Dipole_Debye	14.66416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.153
PM7_LUMO_Energy_ev	1.392
PM7_COSMO_Area_square_ang	586.28
PM7_COSMO_Volue_cubic_ang	827.88
PM7_Electron_Affinity_ev	-1.392
PM7_Ionization_Energy_ev	6.153
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-2.3805
PM7_Electronigativity_ev	2.3805
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	0.7510643141153082
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-[[(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{S})-7,8-dihydroxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC6C(C(C(C(O6)C(=O)[O-])O)O)O)OC)OC7C(C(C8C(O7)COC(O8)C)O)O
Canonical_SMILES	COc1cc(cc(c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
InChI	1/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/fC35H39O19/q-1
InChI_3D	1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1
AuxInfo	1/1/N:33,34,35,3,4,1,2,15,16,17,32,7,5,6,22,8,9,10,11,23,18,20,27,25,26,29,28,19,12,24,21,14,13,31,30,48,46,47,50,49,36,38,37,52,53,42,41,39,40,45,44,54,51,43/E:(2,3)(4,5)(18,19)(41,42)(44,45)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;;;s5s7;s6;s13s18;s14;s15s19s20;s16;s23;s21;s24;s25;s26;s27;s29;s28;;s32;;;s14;d13;d14;s8s17;s9s17;s13s15;s16s32;s21s30;s23s31;s24s32;s25;s26;s27;s28;s29;s12s30;s10s34;s11s35;s19s31;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s46;s47;s48;s49;s50;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-6.2693,-2.1528,0;-4.9383,-3.2658,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.9141,-2.9239,0;-5.5831,-4.0369,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-8.4338,-6.7356,0;-5.9974,.8422,0;-7.6603,5.1516,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-9.0718,-5.9656,0;-5.0327,.5285,0;-6.7954,4.6464,0;-5.9243,5.149,0;-9.9412,-5.461,0;-5.0536,4.6515,0;-9.936,-4.461,0;-5.0559,3.6438,0;-9.0703,-3.9604,0;-8.2009,-4.465,0;-5.927,3.1412,0;-6.7898,6.6536,0;-5.6679,7.9967,0;-8.2395,-1.8089,0;-5.876,-5.744,0;-8.7816,-7.6732,0;-6.3065,-1.7503,0;-7.4479,-6.5681,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.6615,6.1522,0;-8.1972,-5.4701,0;-6.7957,3.6464,0;-5.9169,6.1545,0;-11.6633,-5.1499,0;-4.7136,5.5919,0;-10.5324,-2.8158,0;-3.332,3.9448,0;-9.7128,-3.1942,0;-7.2158,-4.637,0;-7.8987,-2.749,0;-5.2368,-4.975,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4404,-1.683,0;-4.4456,-3.3511,0;-6.4304,1.0922,0;-5.794,1.2989,0;-7.8327,4.6823,0;-8.1526,5.2389,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-9.3948,-6.3473,0;-5.4372,.2347,0;-6.794,5.1464,0;-5.9232,4.649,0;-10.1137,-5.9303,0;-4.5612,4.5646,0;-10.4287,-4.5463,0;-4.8854,3.1738,0;-8.7484,-3.5778,0;-8.0298,-3.9952,0;-6.2493,2.7589,0;-7.1113,7.0365,0;-6.0517,8.3173,0;-5.2842,7.6762,0;-5.3474,8.3805,0;-7.7694,-1.6385,0;-8.4099,-1.3388,0;-8.7096,-1.9793,0;-5.4915,-6.0636,0;-6.1956,-6.1285,0;-6.2605,-5.4244,0;-11.9863,-5.5316,0;-4.2214,5.6799,0;-11.0247,-2.7283,0;-3.0113,3.5613,0;-9.5417,-2.7244,0;
Duplicates	ChEBI5427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5427.sdf