CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181632_s0 (97107)

Formula C₂₅H₃₀O₁₃

MW 538.5

InChIKey AEBORMNUOJEQOL-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.71

logP -0.4196

PSA 212.67

MR 126.479

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.58799

PM7_Total_Energy_ev -7314.04103

PM7_Electronic_Energy_ev -71918.13141

PM7_Dipole_Debye 2.85469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 445.97

PM7_COSMO_Volue_cubic_ang 612.97

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.0987166006927263

OPENEYE_Name (1~{R},4~{a}~{S},7~{R},7~{a}~{S})-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C(=CO3)C(=O)O)CCC4(C)O)O)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)OC[C@@H]1O[C@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@](C)(O)CC3)C(=O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C25H30O13/c1-25(34)7-6-12-13(22(32)33)9-36-23(18(12)25)38-24-21(31)20(30)19(29)16(37-24)10-35-17(28)5-3-11-2-4-14(26)15(27)8-11/h2-5,8-9,12,16,18-21,23-24,26-27,29-31,34H,6-7,10H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C25H30O13/c1-25(34)7-6-12-13(22(32)33)9-36-23(18(12)25)38-24-21(31)20(30)19(29)16(37-24)10-35-17(28)5-3-11-2-4-14(26)15(27)8-11/h2-5,8-9,12,16,18-21,23-24,26-27,29-31,34H,6-7,10H2,1H3,(H,32,33)/b5-3+/t12-,16+,18-,19+,20+,21+,23-,24-,25-/m1/s1

AuxInfo 1/1/N:24,1,9,2,10,13,14,3,7,25,4,15,8,5,6,20,12,16,18,17,19,11,21,22,23,30,31,27,34,33,35,26,32,36,37,28,29,38/E:(32,33)/F:24,1,9,2,10,13,14,3,7,25,4,15,8,5,6,20,12,16,18,17,19,11,21,22,23,30,31,27,34,33,35,32,26,36,37,28,29,38/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s8;s10;;s13;s8s13;s15;;s17;s17;s18;s16;s19;s14s16;s23;s20;d11;d12;s7s21;s20s22;s5;s6;s11;s17;s18;s19;s23;s12s25;s21s22;s1;s2;s3;s7;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;/rC:7.0307,6.088,0;8.0179,5.9284,0;6.7487,4.376,0;6.3943,5.3166,0;8.3723,4.9877,0;7.7395,4.2067,0;;.868,-.4979,0;5.4078,5.4806,0;4.7726,4.7083,0;.8674,-1.4979,0;3.7861,4.8723,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;2.6938,1.3168,0;2.2871,2.2304,0;2.1644,4.2639,0;.0011,-1.9974,0;3.4349,5.8086,0;0,1.0058,0;.4499,3.5458,0;9.3595,4.8281,0;8.0921,3.271,0;1.7332,-1.9984,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;4.2093,2.1918,0;3.1509,4.1,0;.2237,2.2785,0;6.8544,6.5559,0;8.3344,6.3154,0;6.4305,3.9903,0;-.4327,-.2506,0;5.2322,5.9488,0;4.9482,4.2402,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2464,4.7572,0;2.0824,3.7707,0;9.6754,5.2156,0;8.5854,3.1897,0;1.7329,-2.4984,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;4.2093,2.6918,0;

Duplicates ChEBI181632_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181632_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181632_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181632_s0.sdf

Formula	C₂₅H₃₀O₁₃
MW	538.5
InChIKey	AEBORMNUOJEQOL-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.71
logP	-0.4196
PSA	212.67
MR	126.479
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.58799
PM7_Total_Energy_ev	-7314.04103
PM7_Electronic_Energy_ev	-71918.13141
PM7_Dipole_Debye	2.85469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	445.97
PM7_COSMO_Volue_cubic_ang	612.97
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.0987166006927263
OPENEYE_Name	(1~{R},4~{a}~{S},7~{R},7~{a}~{S})-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C(=CO3)C(=O)O)CCC4(C)O)O)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)OC[C@@H]1O[C@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@](C)(O)CC3)C(=O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C25H30O13/c1-25(34)7-6-12-13(22(32)33)9-36-23(18(12)25)38-24-21(31)20(30)19(29)16(37-24)10-35-17(28)5-3-11-2-4-14(26)15(27)8-11/h2-5,8-9,12,16,18-21,23-24,26-27,29-31,34H,6-7,10H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C25H30O13/c1-25(34)7-6-12-13(22(32)33)9-36-23(18(12)25)38-24-21(31)20(30)19(29)16(37-24)10-35-17(28)5-3-11-2-4-14(26)15(27)8-11/h2-5,8-9,12,16,18-21,23-24,26-27,29-31,34H,6-7,10H2,1H3,(H,32,33)/b5-3+/t12-,16+,18-,19+,20+,21+,23-,24-,25-/m1/s1
AuxInfo	1/1/N:24,1,9,2,10,13,14,3,7,25,4,15,8,5,6,20,12,16,18,17,19,11,21,22,23,30,31,27,34,33,35,26,32,36,37,28,29,38/E:(32,33)/F:24,1,9,2,10,13,14,3,7,25,4,15,8,5,6,20,12,16,18,17,19,11,21,22,23,30,31,27,34,33,35,32,26,36,37,28,29,38/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s8;s10;;s13;s8s13;s15;;s17;s17;s18;s16;s19;s14s16;s23;s20;d11;d12;s7s21;s20s22;s5;s6;s11;s17;s18;s19;s23;s12s25;s21s22;s1;s2;s3;s7;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;/rC:7.0307,6.088,0;8.0179,5.9284,0;6.7487,4.376,0;6.3943,5.3166,0;8.3723,4.9877,0;7.7395,4.2067,0;;.868,-.4979,0;5.4078,5.4806,0;4.7726,4.7083,0;.8674,-1.4979,0;3.7861,4.8723,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;2.6938,1.3168,0;2.2871,2.2304,0;2.1644,4.2639,0;.0011,-1.9974,0;3.4349,5.8086,0;0,1.0058,0;.4499,3.5458,0;9.3595,4.8281,0;8.0921,3.271,0;1.7332,-1.9984,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;4.2093,2.1918,0;3.1509,4.1,0;.2237,2.2785,0;6.8544,6.5559,0;8.3344,6.3154,0;6.4305,3.9903,0;-.4327,-.2506,0;5.2322,5.9488,0;4.9482,4.2402,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2464,4.7572,0;2.0824,3.7707,0;9.6754,5.2156,0;8.5854,3.1897,0;1.7329,-2.4984,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;4.2093,2.6918,0;
Duplicates	ChEBI181632_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181632_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181632_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181632_s0.sdf