CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184797_s0 (99491)

Formula C₂₅H₂₆O₁₄

MW 550.47

InChIKey KORLXFIQVAQYHX-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.16

logP -0.5849

PSA 229.74

MR 128.449

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.28208

PM7_Total_Energy_ev -7554.69239

PM7_Electronic_Energy_ev -70297.61874

PM7_Dipole_Debye 3.35017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 480.77

PM7_COSMO_Volue_cubic_ang 612.85

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.075082139770342

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-[(2~{R})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-methoxy-3-oxo-propyl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC(C(=O)OC)Cc2ccc(c(c2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

Canonical_SMILES COC(=O)[C@@H](Cc1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C25H26O14/c1-36-24(35)17(37-18(29)7-4-11-2-5-13(26)14(27)8-11)10-12-3-6-16(15(28)9-12)38-25-21(32)19(30)20(31)22(39-25)23(33)34/h2-9,17,19-22,25-28,30-32H,10H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H26O14/c1-36-24(35)17(37-18(29)7-4-11-2-5-13(26)14(27)8-11)10-12-3-6-16(15(28)9-12)38-25-21(32)19(30)20(31)22(39-25)23(33)34/h2-9,17,19-22,25-28,30-32H,10H2,1H3,(H,33,34)/b7-4+/t17-,19+,20+,21+,22+,25-/m1/s1

AuxInfo 1/1/N:23,1,2,13,3,4,14,5,6,24,7,8,9,11,12,10,25,15,20,19,21,18,16,17,22,30,31,32,26,35,34,36,27,33,28,39,38,37,29/E:(33,34)/F:23,1,2,13,3,4,14,5,6,24,7,8,9,11,12,10,25,15,20,19,21,18,16,17,22,30,31,32,26,35,34,36,33,27,28,39,38,37,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s18;s19;s20;s21;;s8;s17s24;d15;d16;d17;s18s22;s9;s11;s12;s16;s19;s20;s21;s10s22;s15s25;s17s23;s1;s2;s3;s4;s5;s6;s13;s14;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s30;s31;s32;s33;s34;s35;s36;/rC:9.4549,-.7363,0;3.825,2.0061,0;9.6247,-1.7218,0;2.8395,1.8364,0;7.7441,-1.0259,0;3.5354,3.7169,0;8.5186,-.3851,0;4.1762,2.9424,0;8.8502,-2.3626,0;2.1987,2.6108,0;7.906,-2.0179,0;2.5434,3.555,0;8.3532,.6012,0;7.4164,.951,0;7.2509,1.9372,0;-1.2132,2.441,0;5.9833,4.2595,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.881,5.5956,0;5.1625,3.1078,0;6.1487,3.2733,0;8.0223,2.5736,0;-.5734,3.2096,0;6.7546,4.8959,0;0,2.0104,0;9.02,-3.3481,0;7.1356,-2.6554,0;1.9059,4.3255,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.3141,2.2871,0;5.0464,4.6093,0;9.8402,-.4175,0;4.1438,1.6209,0;10.0936,-1.8954,0;2.666,1.3674,0;7.276,-.8503,0;3.7111,4.185,0;8.7389,.9193,0;7.0307,.6328,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.3879,5.5128,0;5.3741,5.6783,0;4.7983,6.0887,0;5.0797,3.601,0;5.2452,2.6147,0;6.6418,3.356,0;9.4892,-3.5209,0;7.219,-3.1484,0;1.4129,4.242,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184797_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184797_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184797_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184797_s0.sdf

Formula	C₂₅H₂₆O₁₄
MW	550.47
InChIKey	KORLXFIQVAQYHX-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.16
logP	-0.5849
PSA	229.74
MR	128.449
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.28208
PM7_Total_Energy_ev	-7554.69239
PM7_Electronic_Energy_ev	-70297.61874
PM7_Dipole_Debye	3.35017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	480.77
PM7_COSMO_Volue_cubic_ang	612.85
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.075082139770342
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-[(2~{R})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-methoxy-3-oxo-propyl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)OC)Cc2ccc(c(c2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Canonical_SMILES	COC(=O)[C@@H](Cc1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C25H26O14/c1-36-24(35)17(37-18(29)7-4-11-2-5-13(26)14(27)8-11)10-12-3-6-16(15(28)9-12)38-25-21(32)19(30)20(31)22(39-25)23(33)34/h2-9,17,19-22,25-28,30-32H,10H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H26O14/c1-36-24(35)17(37-18(29)7-4-11-2-5-13(26)14(27)8-11)10-12-3-6-16(15(28)9-12)38-25-21(32)19(30)20(31)22(39-25)23(33)34/h2-9,17,19-22,25-28,30-32H,10H2,1H3,(H,33,34)/b7-4+/t17-,19+,20+,21+,22+,25-/m1/s1
AuxInfo	1/1/N:23,1,2,13,3,4,14,5,6,24,7,8,9,11,12,10,25,15,20,19,21,18,16,17,22,30,31,32,26,35,34,36,27,33,28,39,38,37,29/E:(33,34)/F:23,1,2,13,3,4,14,5,6,24,7,8,9,11,12,10,25,15,20,19,21,18,16,17,22,30,31,32,26,35,34,36,33,27,28,39,38,37,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s18;s19;s20;s21;;s8;s17s24;d15;d16;d17;s18s22;s9;s11;s12;s16;s19;s20;s21;s10s22;s15s25;s17s23;s1;s2;s3;s4;s5;s6;s13;s14;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s30;s31;s32;s33;s34;s35;s36;/rC:9.4549,-.7363,0;3.825,2.0061,0;9.6247,-1.7218,0;2.8395,1.8364,0;7.7441,-1.0259,0;3.5354,3.7169,0;8.5186,-.3851,0;4.1762,2.9424,0;8.8502,-2.3626,0;2.1987,2.6108,0;7.906,-2.0179,0;2.5434,3.555,0;8.3532,.6012,0;7.4164,.951,0;7.2509,1.9372,0;-1.2132,2.441,0;5.9833,4.2595,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.881,5.5956,0;5.1625,3.1078,0;6.1487,3.2733,0;8.0223,2.5736,0;-.5734,3.2096,0;6.7546,4.8959,0;0,2.0104,0;9.02,-3.3481,0;7.1356,-2.6554,0;1.9059,4.3255,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.3141,2.2871,0;5.0464,4.6093,0;9.8402,-.4175,0;4.1438,1.6209,0;10.0936,-1.8954,0;2.666,1.3674,0;7.276,-.8503,0;3.7111,4.185,0;8.7389,.9193,0;7.0307,.6328,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.3879,5.5128,0;5.3741,5.6783,0;4.7983,6.0887,0;5.0797,3.601,0;5.2452,2.6147,0;6.6418,3.356,0;9.4892,-3.5209,0;7.219,-3.1484,0;1.4129,4.242,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184797_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184797_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184797_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184797_s0.sdf