CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191657_s0 (105431)

Formula C₃₄H₄₂O₁₉

MW 754.69

InChIKey MBGNTECDWBKCKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 19

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.12

logP -1.423

PSA 279.05

MR 176.832

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -692.1543

PM7_Total_Energy_ev -10350.65738

PM7_Electronic_Energy_ev -109862.9726

PM7_Dipole_Debye 5.89938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 672.22

PM7_COSMO_Volue_cubic_ang 842

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.123389047495458

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)OC2C(C(C(OC2OC(=O)C=Cc3cc(c(c(c3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=Cc3cc(OC)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3

InChI_3D 1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+/t21-,22-,27-,28-,29+,30+,31-,32-,33-,34+/m1/s1

AuxInfo 1/0/N:29,30,31,32,13,14,15,16,1,2,3,4,33,34,5,6,7,8,9,10,25,26,17,18,11,12,21,22,19,20,23,24,27,28,46,35,36,39,40,43,44,41,42,45,47,48,49,50,53,37,38,51,52/E:(1,2)(3,4)(9,10)(11,12)(17,18)(19,20)(45,46)(47,48)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;w13;w14;s15;s16;;;s19;s20;s19;s20;s21;s22;s23;s24;;;;;s25;s26;d17;d18;s25s27;s26s28;s11;s12;s19;s20;s21;s22;s23;s33;s7s29;s8s30;s9s31;s10s32;s17s24;s18s28;s27s34;s1;s2;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;/rC:8.173,10.0239,0;6.5468,10.6285,0;-1.8243,8.3411,0;-.4844,9.4433,0;7.1865,9.8599,0;-.8383,8.508,0;8.5233,10.9661,0;6.897,11.5707,0;-2.4629,9.1175,0;-1.1229,10.2196,0;7.8871,11.7443,0;-2.1154,10.0607,0;6.8381,8.9226,0;-.2031,7.7356,0;5.8521,8.7557,0;.7834,7.8996,0;5.5036,7.8183,0;1.4186,7.1273,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;10.145,10.3577,0;5.2718,12.1694,0;-3.7973,8.0133,0;.2181,11.3159,0;-1.4725,3.1448,0;1.5589,3.3794,0;6.1411,7.0479,0;1.0673,6.191,0;0,2.0104,0;2.1639,6.0266,0;8.2356,12.6816,0;-2.7506,10.833,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;-1.8182,4.0831,0;9.5098,11.1301,0;6.2573,12.3392,0;-3.4488,8.9506,0;-.7689,11.1548,0;4.5176,7.6515,0;2.4051,7.2912,0;1.2132,2.441,0;8.4912,9.6382,0;6.0539,10.5443,0;-1.9993,7.8727,0;.009,9.5245,0;7.1568,8.5373,0;-.3787,7.2675,0;5.5333,9.1409,0;.959,8.3677,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;10.5312,10.6754,0;9.7588,10.0401,0;10.4626,9.9716,0;5.3567,11.6767,0;5.1869,12.6622,0;4.779,12.0846,0;-3.3287,7.8391,0;-4.266,8.1875,0;-3.9716,7.5446,0;.2986,10.8224,0;.1376,11.8094,0;.7115,11.3964,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;8.7285,12.765,0;-3.2438,10.751,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI191657_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191657_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191657_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191657_s0.sdf

Formula	C₃₄H₄₂O₁₉
MW	754.69
InChIKey	MBGNTECDWBKCKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	19
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.12
logP	-1.423
PSA	279.05
MR	176.832
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-692.1543
PM7_Total_Energy_ev	-10350.65738
PM7_Electronic_Energy_ev	-109862.9726
PM7_Dipole_Debye	5.89938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	672.22
PM7_COSMO_Volue_cubic_ang	842
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.123389047495458
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OC2C(C(C(OC2OC(=O)C=Cc3cc(c(c(c3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=Cc3cc(OC)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3
InChI_3D	1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+/t21-,22-,27-,28-,29+,30+,31-,32-,33-,34+/m1/s1
AuxInfo	1/0/N:29,30,31,32,13,14,15,16,1,2,3,4,33,34,5,6,7,8,9,10,25,26,17,18,11,12,21,22,19,20,23,24,27,28,46,35,36,39,40,43,44,41,42,45,47,48,49,50,53,37,38,51,52/E:(1,2)(3,4)(9,10)(11,12)(17,18)(19,20)(45,46)(47,48)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;w13;w14;s15;s16;;;s19;s20;s19;s20;s21;s22;s23;s24;;;;;s25;s26;d17;d18;s25s27;s26s28;s11;s12;s19;s20;s21;s22;s23;s33;s7s29;s8s30;s9s31;s10s32;s17s24;s18s28;s27s34;s1;s2;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;/rC:8.173,10.0239,0;6.5468,10.6285,0;-1.8243,8.3411,0;-.4844,9.4433,0;7.1865,9.8599,0;-.8383,8.508,0;8.5233,10.9661,0;6.897,11.5707,0;-2.4629,9.1175,0;-1.1229,10.2196,0;7.8871,11.7443,0;-2.1154,10.0607,0;6.8381,8.9226,0;-.2031,7.7356,0;5.8521,8.7557,0;.7834,7.8996,0;5.5036,7.8183,0;1.4186,7.1273,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;10.145,10.3577,0;5.2718,12.1694,0;-3.7973,8.0133,0;.2181,11.3159,0;-1.4725,3.1448,0;1.5589,3.3794,0;6.1411,7.0479,0;1.0673,6.191,0;0,2.0104,0;2.1639,6.0266,0;8.2356,12.6816,0;-2.7506,10.833,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;-1.8182,4.0831,0;9.5098,11.1301,0;6.2573,12.3392,0;-3.4488,8.9506,0;-.7689,11.1548,0;4.5176,7.6515,0;2.4051,7.2912,0;1.2132,2.441,0;8.4912,9.6382,0;6.0539,10.5443,0;-1.9993,7.8727,0;.009,9.5245,0;7.1568,8.5373,0;-.3787,7.2675,0;5.5333,9.1409,0;.959,8.3677,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;10.5312,10.6754,0;9.7588,10.0401,0;10.4626,9.9716,0;5.3567,11.6767,0;5.1869,12.6622,0;4.779,12.0846,0;-3.3287,7.8391,0;-4.266,8.1875,0;-3.9716,7.5446,0;.2986,10.8224,0;.1376,11.8094,0;.7115,11.3964,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;8.7285,12.765,0;-3.2438,10.751,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI191657_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191657_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191657_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191657_s0.sdf