CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1728 (385)

Formula C₃₄H₄₄O₁₆

MW 708.71

InChIKey YQECXCJMTXVAQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 16

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.07

logP -1.6694

PSA 243.52

MR 168.769

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -622.53991

PM7_Total_Energy_ev -9493.60273

PM7_Electronic_Energy_ev -111872.88645

PM7_Dipole_Debye 5.2476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 566.87

PM7_COSMO_Volue_cubic_ang 851.02

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.685626490530746

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-2-methyl-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2C)OCC3C(C(C(C(O3)OCCc4ccc(cc4)O)O)O)O)O)OC5C(C(C(CO5)O)O)O

Canonical_SMILES O=C(O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1

InChI 1/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3

InChI_3D 1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21+,22+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,5,6,7,13,8,9,14,32,34,16,33,27,10,11,12,17,26,15,18,21,19,23,24,25,22,20,30,28,29,39,40,35,41,43,42,44,45,46,50,36,49,38,37,47,48/E:(3,4)(5,6)(7,8)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s16;s17;;;s19;s20;s18;s19;s20;s21;s22;s23;s25;s24;s27;s11;s26;s32;d15;s16s28;s26s30;s27s29;s12;s17;s18;s19;s21;s23;s24;s25;s15s22;s20s28;s29s33;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;/rC:6.5177,-1.0679,0;6.8689,-.1316,0;5.5322,-1.2377,0;6.228,.6428,0;4.8913,-.4633,0;-2.9779,2.2859,0;-4.7129,2.3012,0;-2.9868,1.2807,0;-4.7217,1.296,0;5.236,.4809,0;-3.841,2.791,0;-3.8588,.7807,0;4.5985,1.2513,0;4.9469,2.1887,0;4.3094,2.9591,0;-.8675,1.5027,0;-.8675,.4975,0;;-3.4961,8.4981,0;1.5589,3.3794,0;-2.5116,8.3225,0;2.2077,4.1404,0;.8675,.4975,0;-4.1448,7.7371,0;.5744,3.555,0;-2.1724,7.3763,0;1.8685,5.0867,0;.8675,1.5027,0;.2353,4.5013,0;-3.8057,6.7908,0;1.8774,6.0866,0;-3.8322,3.791,0;-1.0488,6.0346,0;-3.8233,4.7909,0;4.6578,3.8964,0;0,2.0104,0;-2.8177,6.6056,0;.8806,5.2719,0;-3.8676,-.2193,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-5.0064,9.382,0;-2.5064,10.0725,0;2.5912,.7997,0;-5.6655,6.871,0;-.411,3.3852,0;3.3234,2.7922,0;1.2132,2.441,0;-.4068,5.2679,0;-3.8145,5.7909,0;6.8365,-1.4532,0;7.362,-.0489,0;5.3586,-1.7066,0;6.4036,1.111,0;4.3986,-.5482,0;-2.5431,2.5327,0;-5.1433,2.5556,0;-2.5553,1.0282,0;-5.1577,1.0511,0;4.1055,1.1679,0;5.4399,2.2721,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-3.3232,8.9673,0;1.9905,3.1268,0;-2.0188,8.4074,0;2.6422,4.3879,0;1.0376,.0273,0;-4.4636,8.1223,0;.573,3.055,0;-1.7387,7.625,0;2.3615,5.1701,0;1.3597,1.4149,0;-.1985,4.2525,0;-4.2986,6.7074,0;2.3773,6.0822,0;1.3774,6.091,0;1.8818,6.5866,0;-4.3321,3.7954,0;-3.3322,3.7865,0;-1.4322,5.7136,0;-.6655,6.3556,0;-4.3233,4.7953,0;-3.3233,4.7865,0;-3.4368,-.4731,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-5.0035,9.882,0;-2.0726,10.3212,0;2.9122,.4164,0;-6.097,7.1235,0;-.5839,2.9161,0;

Duplicates ChEBI1728

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1728.sdf

Formula	C₃₄H₄₄O₁₆
MW	708.71
InChIKey	YQECXCJMTXVAQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	16
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.07
logP	-1.6694
PSA	243.52
MR	168.769
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-622.53991
PM7_Total_Energy_ev	-9493.60273
PM7_Electronic_Energy_ev	-111872.88645
PM7_Dipole_Debye	5.2476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	566.87
PM7_COSMO_Volue_cubic_ang	851.02
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.685626490530746
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-2-methyl-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2C)OCC3C(C(C(C(O3)OCCc4ccc(cc4)O)O)O)O)O)OC5C(C(C(CO5)O)O)O
Canonical_SMILES	O=C(O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1
InChI	1/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3
InChI_3D	1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21+,22+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,5,6,7,13,8,9,14,32,34,16,33,27,10,11,12,17,26,15,18,21,19,23,24,25,22,20,30,28,29,39,40,35,41,43,42,44,45,46,50,36,49,38,37,47,48/E:(3,4)(5,6)(7,8)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s16;s17;;;s19;s20;s18;s19;s20;s21;s22;s23;s25;s24;s27;s11;s26;s32;d15;s16s28;s26s30;s27s29;s12;s17;s18;s19;s21;s23;s24;s25;s15s22;s20s28;s29s33;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;/rC:6.5177,-1.0679,0;6.8689,-.1316,0;5.5322,-1.2377,0;6.228,.6428,0;4.8913,-.4633,0;-2.9779,2.2859,0;-4.7129,2.3012,0;-2.9868,1.2807,0;-4.7217,1.296,0;5.236,.4809,0;-3.841,2.791,0;-3.8588,.7807,0;4.5985,1.2513,0;4.9469,2.1887,0;4.3094,2.9591,0;-.8675,1.5027,0;-.8675,.4975,0;;-3.4961,8.4981,0;1.5589,3.3794,0;-2.5116,8.3225,0;2.2077,4.1404,0;.8675,.4975,0;-4.1448,7.7371,0;.5744,3.555,0;-2.1724,7.3763,0;1.8685,5.0867,0;.8675,1.5027,0;.2353,4.5013,0;-3.8057,6.7908,0;1.8774,6.0866,0;-3.8322,3.791,0;-1.0488,6.0346,0;-3.8233,4.7909,0;4.6578,3.8964,0;0,2.0104,0;-2.8177,6.6056,0;.8806,5.2719,0;-3.8676,-.2193,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-5.0064,9.382,0;-2.5064,10.0725,0;2.5912,.7997,0;-5.6655,6.871,0;-.411,3.3852,0;3.3234,2.7922,0;1.2132,2.441,0;-.4068,5.2679,0;-3.8145,5.7909,0;6.8365,-1.4532,0;7.362,-.0489,0;5.3586,-1.7066,0;6.4036,1.111,0;4.3986,-.5482,0;-2.5431,2.5327,0;-5.1433,2.5556,0;-2.5553,1.0282,0;-5.1577,1.0511,0;4.1055,1.1679,0;5.4399,2.2721,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-3.3232,8.9673,0;1.9905,3.1268,0;-2.0188,8.4074,0;2.6422,4.3879,0;1.0376,.0273,0;-4.4636,8.1223,0;.573,3.055,0;-1.7387,7.625,0;2.3615,5.1701,0;1.3597,1.4149,0;-.1985,4.2525,0;-4.2986,6.7074,0;2.3773,6.0822,0;1.3774,6.091,0;1.8818,6.5866,0;-4.3321,3.7954,0;-3.3322,3.7865,0;-1.4322,5.7136,0;-.6655,6.3556,0;-4.3233,4.7953,0;-3.3233,4.7865,0;-3.4368,-.4731,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-5.0035,9.882,0;-2.0726,10.3212,0;2.9122,.4164,0;-6.097,7.1235,0;-.5839,2.9161,0;
Duplicates	ChEBI1728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1728.sdf