CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181465_s0 (97005)

Formula C₂₆H₂₆O₁₂

MW 530.48

InChIKey OAZSPRBLFZZMMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.61

logP 1.1855

PSA 185.35

MR 131.48

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.3762

PM7_Total_Energy_ev -7086.61501

PM7_Electronic_Energy_ev -65018.54762

PM7_Dipole_Debye 3.95399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 475.54

PM7_COSMO_Volue_cubic_ang 593.74

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.4256711376055637

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl (~{E})-but-2-enoate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C=CC)O)O)O)OC)O

Canonical_SMILES C/C=C/C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3

InChI_3D 1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+/t20-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:24,25,17,16,1,2,3,5,4,13,26,6,11,9,12,15,14,10,8,22,18,7,20,19,21,23,31,32,27,28,34,33,35,37,38,36,29,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;w16;s16;;s19;s19;s20;s21;s17;;s22;d15;d18;s8s14;s22s23;s9;s12;s19;s20;s21;s11s23;s10s25;s18s26;s1;s2;s3;s4;s5;s13;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;s32;s33;s34;s35;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8417,5.8284,0;.1411,6.0128,0;-1.1735,4.8851,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;.7922,5.2537,0;7.8206,1.4931,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-.5225,4.126,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9541,.9939,0;-2.1564,4.7007,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.1673,6.2079,0;.307,6.4844,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;.4127,4.9282,0;1.1717,5.5793,0;1.1177,4.8742,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI181465_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181465_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181465_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181465_s0.sdf

Formula	C₂₆H₂₆O₁₂
MW	530.48
InChIKey	OAZSPRBLFZZMMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.61
logP	1.1855
PSA	185.35
MR	131.48
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.3762
PM7_Total_Energy_ev	-7086.61501
PM7_Electronic_Energy_ev	-65018.54762
PM7_Dipole_Debye	3.95399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	475.54
PM7_COSMO_Volue_cubic_ang	593.74
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.4256711376055637
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl (~{E})-but-2-enoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C=CC)O)O)O)OC)O
Canonical_SMILES	C/C=C/C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3
InChI_3D	1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+/t20-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:24,25,17,16,1,2,3,5,4,13,26,6,11,9,12,15,14,10,8,22,18,7,20,19,21,23,31,32,27,28,34,33,35,37,38,36,29,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;w16;s16;;s19;s19;s20;s21;s17;;s22;d15;d18;s8s14;s22s23;s9;s12;s19;s20;s21;s11s23;s10s25;s18s26;s1;s2;s3;s4;s5;s13;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;s32;s33;s34;s35;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8417,5.8284,0;.1411,6.0128,0;-1.1735,4.8851,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;.7922,5.2537,0;7.8206,1.4931,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-.5225,4.126,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9541,.9939,0;-2.1564,4.7007,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.1673,6.2079,0;.307,6.4844,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;.4127,4.9282,0;1.1717,5.5793,0;1.1177,4.8742,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI181465_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181465_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181465_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181465_s0.sdf