CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193194_s0 (106572)

Formula C₂₅H₂₈O₈

MW 456.49

InChIKey PEYXJMQMKHYQIR-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.5692

PSA 133.52

MR 119.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.52298

PM7_Total_Energy_ev -5810.38753

PM7_Electronic_Energy_ev -52790.04005

PM7_Dipole_Debye 2.30601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 434.85

PM7_COSMO_Volue_cubic_ang 551.82

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 2.6417276095009807

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{S})-3-oxo-5-phenyl-1-[(~{E})-styryl]pentoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C=CC(CC(=O)CCc2ccccc2)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES O=C(C[C@H](O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1)CCc1ccccc1

InChI 1/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/f/h30H

InChI_3D 1S/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/b14-12+/t19-,20-,21+,22+,23+,25+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,22,13,23,14,24,12,11,16,25,19,18,20,17,15,21,27,31,30,32,26,29,33,28/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:2,1,5,6,3,4,9,10,7,8,22,13,23,14,24,12,11,16,25,19,18,20,17,15,21,27,31,30,32,29,26,33,28/E:(3,4)(5,6)(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;;;s15;s17;s18;s19;s20;s12;s16s22;s16;s14s24;d15;d16;s17s21;s15;s18;s19;s20;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;/rC:6.0906,2.6327,0;-1.1684,9.0085,0;5.3239,1.9907,0;5.9237,3.6187,0;-.229,8.6655,0;-1.9388,8.3709,0;4.3807,2.3382,0;4.9805,3.9662,0;-.0584,7.6749,0;-1.7682,7.3803,0;4.2042,3.3277,0;-.8271,7.0273,0;3.2658,3.6734,0;2.4973,3.0337,0;-2.5903,1.1954,0;-.3178,4.0708,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.6573,6.0418,0;-.4875,5.0563,0;.6206,3.7251,0;1.5589,3.3794,0;-3.2346,1.9602,0;-1.0863,3.431,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;6.5598,2.4598,0;-1.2533,9.5012,0;5.4095,1.4981,0;6.3084,3.938,0;.1548,8.9859,0;-2.4077,8.5445,0;3.9973,2.0172,0;4.897,4.4592,0;.4113,7.5034,0;-2.1534,7.0616,0;3.1809,4.1662,0;2.5822,2.5409,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.1646,6.1267,0;-1.15,5.9569,0;-.9803,4.9714,0;.0052,5.1412,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8485,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193194_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193194_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193194_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193194_s0.sdf

Formula	C₂₅H₂₈O₈
MW	456.49
InChIKey	PEYXJMQMKHYQIR-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.5692
PSA	133.52
MR	119.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.52298
PM7_Total_Energy_ev	-5810.38753
PM7_Electronic_Energy_ev	-52790.04005
PM7_Dipole_Debye	2.30601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	434.85
PM7_COSMO_Volue_cubic_ang	551.82
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	2.6417276095009807
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{S})-3-oxo-5-phenyl-1-[(~{E})-styryl]pentoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C=CC(CC(=O)CCc2ccccc2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	O=C(C[C@H](O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1)CCc1ccccc1
InChI	1/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/f/h30H
InChI_3D	1S/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/b14-12+/t19-,20-,21+,22+,23+,25+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,22,13,23,14,24,12,11,16,25,19,18,20,17,15,21,27,31,30,32,26,29,33,28/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:2,1,5,6,3,4,9,10,7,8,22,13,23,14,24,12,11,16,25,19,18,20,17,15,21,27,31,30,32,29,26,33,28/E:(3,4)(5,6)(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;;;s15;s17;s18;s19;s20;s12;s16s22;s16;s14s24;d15;d16;s17s21;s15;s18;s19;s20;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;/rC:6.0906,2.6327,0;-1.1684,9.0085,0;5.3239,1.9907,0;5.9237,3.6187,0;-.229,8.6655,0;-1.9388,8.3709,0;4.3807,2.3382,0;4.9805,3.9662,0;-.0584,7.6749,0;-1.7682,7.3803,0;4.2042,3.3277,0;-.8271,7.0273,0;3.2658,3.6734,0;2.4973,3.0337,0;-2.5903,1.1954,0;-.3178,4.0708,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.6573,6.0418,0;-.4875,5.0563,0;.6206,3.7251,0;1.5589,3.3794,0;-3.2346,1.9602,0;-1.0863,3.431,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;6.5598,2.4598,0;-1.2533,9.5012,0;5.4095,1.4981,0;6.3084,3.938,0;.1548,8.9859,0;-2.4077,8.5445,0;3.9973,2.0172,0;4.897,4.4592,0;.4113,7.5034,0;-2.1534,7.0616,0;3.1809,4.1662,0;2.5822,2.5409,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.1646,6.1267,0;-1.15,5.9569,0;-.9803,4.9714,0;.0052,5.1412,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8485,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193194_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193194_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193194_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193194_s0.sdf