CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7055 (3227)

Formula C₃₄H₄₄O₁₉

MW 756.71

InChIKey KAKUSAKVVYFENV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.08

logP -2.551

PSA 304.21

MR 174.876

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -726.5726

PM7_Total_Energy_ev -10378.76233

PM7_Electronic_Energy_ev -116383.21484

PM7_Dipole_Debye 1.51654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 663.78

PM7_COSMO_Volue_cubic_ang 847.88

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.8143944909001477

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)OC5C(C(CO5)(CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O

InChI 1/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3

InChI_3D 1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1

AuxInfo 1/0/N:30,1,2,13,3,4,14,31,34,5,6,32,33,16,24,7,8,9,10,11,12,25,15,19,21,22,20,17,18,23,27,26,28,29,48,49,39,40,41,42,35,43,44,45,46,47,53,36,37,38,50,52,51/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s17;s18;s17;s18;;s19;s20;s21;s22;s23;s16s23;s24;s8;s25;s29;s31;d15;s16s28;s24s26;s25s27;s9;s10;s11;s12;s19;s21;s22;s23;s29;s32;s33;s15s20;s18s26;s17s28;s27s34;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:5.1482,.2468,0;-1.7321,9.2116,0;5.7824,-.5264,0;-2.3708,9.981,0;6.4866,1.351,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7737,-.3601,0;-3.3611,9.8089,0;7.1309,.5795,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;2.6931,-4.2405,0;;1.8182,4.0831,0;-.8675,.4975,0;2.467,4.8442,0;.8675,.4975,0;.8337,4.2588,0;1.4165,-3.24,0;-.8675,1.5027,0;2.1278,5.7904,0;.8675,1.5027,0;.4946,5.205,0;2.2472,-2.6833,0;1.6922,-4.2028,0;-2.5903,1.1954,0;-1.4316,7.505,0;2.1433,7.5403,0;1.8108,-5.9488,0;-.7895,6.7383,0;4.9171,4.6002,0;3.0374,-3.2968,0;0,2.0104,0;1.1399,5.9756,0;7.4079,-1.1333,0;-3.9998,10.5784,0;8.1171,.745,0;-4.698,8.696,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8909,3.9617,0;-.2069,-3.8935,0;.7072,-4.3753,0;2.1521,8.5403,0;1.8786,-6.9465,0;3.5827,3.4959,0;1.2132,2.441,0;1.1236,-1.3417,0;-.1475,5.9717,0;4.6551,.1641,0;-1.2394,9.2972,0;5.6068,-.9946,0;-2.1979,10.4502,0;6.6601,1.8199,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;3.178,-4.3622,0;2.6224,-4.7355,0;-.321,-.3833,0;2.2498,3.8306,0;-1.36,.5838,0;2.9015,5.0916,0;1.0376,.0273,0;.8322,3.7588,0;1.1827,-2.798,0;-1.0404,1.9719,0;2.6208,5.8739,0;1.3597,1.4149,0;.0608,4.9563,0;2.5941,-2.3233,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.8149,7.184,0;-1.0482,7.826,0;1.6433,7.5448,0;2.6433,7.5359,0;2.3097,-5.9149,0;1.312,-5.9827,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.2316,-1.6012,0;-3.8263,11.0473,0;8.4353,.3593,0;-5.0184,9.0798,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0637,3.4925,0;-.6005,-3.5852,0;.5356,-4.8449,0;1.7213,8.7941,0;2.3276,-7.1666,0;

Duplicates ChEBI7055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7055.sdf

Formula	C₃₄H₄₄O₁₉
MW	756.71
InChIKey	KAKUSAKVVYFENV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.08
logP	-2.551
PSA	304.21
MR	174.876
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-726.5726
PM7_Total_Energy_ev	-10378.76233
PM7_Electronic_Energy_ev	-116383.21484
PM7_Dipole_Debye	1.51654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	663.78
PM7_COSMO_Volue_cubic_ang	847.88
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.8143944909001477
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)OC5C(C(CO5)(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O
InChI	1/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3
InChI_3D	1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1
AuxInfo	1/0/N:30,1,2,13,3,4,14,31,34,5,6,32,33,16,24,7,8,9,10,11,12,25,15,19,21,22,20,17,18,23,27,26,28,29,48,49,39,40,41,42,35,43,44,45,46,47,53,36,37,38,50,52,51/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s17;s18;s17;s18;;s19;s20;s21;s22;s23;s16s23;s24;s8;s25;s29;s31;d15;s16s28;s24s26;s25s27;s9;s10;s11;s12;s19;s21;s22;s23;s29;s32;s33;s15s20;s18s26;s17s28;s27s34;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:5.1482,.2468,0;-1.7321,9.2116,0;5.7824,-.5264,0;-2.3708,9.981,0;6.4866,1.351,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7737,-.3601,0;-3.3611,9.8089,0;7.1309,.5795,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;2.6931,-4.2405,0;;1.8182,4.0831,0;-.8675,.4975,0;2.467,4.8442,0;.8675,.4975,0;.8337,4.2588,0;1.4165,-3.24,0;-.8675,1.5027,0;2.1278,5.7904,0;.8675,1.5027,0;.4946,5.205,0;2.2472,-2.6833,0;1.6922,-4.2028,0;-2.5903,1.1954,0;-1.4316,7.505,0;2.1433,7.5403,0;1.8108,-5.9488,0;-.7895,6.7383,0;4.9171,4.6002,0;3.0374,-3.2968,0;0,2.0104,0;1.1399,5.9756,0;7.4079,-1.1333,0;-3.9998,10.5784,0;8.1171,.745,0;-4.698,8.696,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8909,3.9617,0;-.2069,-3.8935,0;.7072,-4.3753,0;2.1521,8.5403,0;1.8786,-6.9465,0;3.5827,3.4959,0;1.2132,2.441,0;1.1236,-1.3417,0;-.1475,5.9717,0;4.6551,.1641,0;-1.2394,9.2972,0;5.6068,-.9946,0;-2.1979,10.4502,0;6.6601,1.8199,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;3.178,-4.3622,0;2.6224,-4.7355,0;-.321,-.3833,0;2.2498,3.8306,0;-1.36,.5838,0;2.9015,5.0916,0;1.0376,.0273,0;.8322,3.7588,0;1.1827,-2.798,0;-1.0404,1.9719,0;2.6208,5.8739,0;1.3597,1.4149,0;.0608,4.9563,0;2.5941,-2.3233,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.8149,7.184,0;-1.0482,7.826,0;1.6433,7.5448,0;2.6433,7.5359,0;2.3097,-5.9149,0;1.312,-5.9827,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.2316,-1.6012,0;-3.8263,11.0473,0;8.4353,.3593,0;-5.0184,9.0798,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0637,3.4925,0;-.6005,-3.5852,0;.5356,-4.8449,0;1.7213,8.7941,0;2.3276,-7.1666,0;
Duplicates	ChEBI7055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7055.sdf