CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191629 (105406)

Formula C₂₆H₃₀O₁₃

MW 550.52

InChIKey FTVKHUHJWDMWIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.18

logP -1.2577

PSA 204.83

MR 128.122

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.17376

PM7_Total_Energy_ev -7436.16146

PM7_Electronic_Energy_ev -66922.14956

PM7_Dipole_Debye 5.2945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 516.12

PM7_COSMO_Volue_cubic_ang 607.13

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.716013908045977

OPENEYE_Name (2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-hydroxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI 1/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2

InChI_3D 1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,14,25,26,15,9,12,11,8,13,16,10,21,18,17,19,20,22,23,24,36,37,31,27,33,32,34,35,29,38,28,30,39/E:(1,2)(4,5)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;;s9s14;;s17;s17;;s18;s19;s20;s15s20;s21;s24;d13;s10s16;s15s23;s21s22;s12;s17;s18;s20;s24;s25;s26;s11s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;/rC:.868,-.4978,0;4.8077,2.1103,0;3.179,2.7081,0;;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;4.2743,10.3842,0;3.4774,1.0034,0;7.8379,5.6456,0;7.8421,4.6456,0;6.9727,6.147,0;5.5521,9.3853,0;6.9722,4.1419,0;6.1028,5.6433,0;4.7222,8.8275,0;5.2752,10.3477,0;8.1014,2.8049,0;5.1544,12.0935,0;2.5999,-1.5032,0;2.6052,1.5109,0;3.9312,9.44,0;6.0981,4.6382,0;-.8675,1.5031,0;8.436,7.2902,0;9.5645,4.9549,0;7.1747,10.0408,0;6.26,10.5214,0;8.7466,2.041,0;5.0854,13.0912,0;5.1175,5.4723,0;5.8474,7.4873,0;.8677,-.9978,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.7892,10.5052,0;4.3443,10.8793,0;3.9696,.9156,0;8.3305,5.5599,0;8.0141,4.1761,0;7.2944,6.5298,0;5.7865,8.9436,0;6.6528,3.7572,0;5.9321,6.1133,0;4.3757,8.4671,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;-1.2998,1.2518,0;8.9284,7.3772,0;9.8871,4.5729,0;7.5687,9.733,0;6.431,10.9913,0;9.2388,2.1294,0;4.6362,13.3107,0;

Duplicates ChEBI191629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191629.sdf

Formula	C₂₆H₃₀O₁₃
MW	550.52
InChIKey	FTVKHUHJWDMWIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.18
logP	-1.2577
PSA	204.83
MR	128.122
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.17376
PM7_Total_Energy_ev	-7436.16146
PM7_Electronic_Energy_ev	-66922.14956
PM7_Dipole_Debye	5.2945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	516.12
PM7_COSMO_Volue_cubic_ang	607.13
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.716013908045977
OPENEYE_Name	(2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-hydroxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
InChI	1/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2
InChI_3D	1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,14,25,26,15,9,12,11,8,13,16,10,21,18,17,19,20,22,23,24,36,37,31,27,33,32,34,35,29,38,28,30,39/E:(1,2)(4,5)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;;s9s14;;s17;s17;;s18;s19;s20;s15s20;s21;s24;d13;s10s16;s15s23;s21s22;s12;s17;s18;s20;s24;s25;s26;s11s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;/rC:.868,-.4978,0;4.8077,2.1103,0;3.179,2.7081,0;;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;4.2743,10.3842,0;3.4774,1.0034,0;7.8379,5.6456,0;7.8421,4.6456,0;6.9727,6.147,0;5.5521,9.3853,0;6.9722,4.1419,0;6.1028,5.6433,0;4.7222,8.8275,0;5.2752,10.3477,0;8.1014,2.8049,0;5.1544,12.0935,0;2.5999,-1.5032,0;2.6052,1.5109,0;3.9312,9.44,0;6.0981,4.6382,0;-.8675,1.5031,0;8.436,7.2902,0;9.5645,4.9549,0;7.1747,10.0408,0;6.26,10.5214,0;8.7466,2.041,0;5.0854,13.0912,0;5.1175,5.4723,0;5.8474,7.4873,0;.8677,-.9978,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.7892,10.5052,0;4.3443,10.8793,0;3.9696,.9156,0;8.3305,5.5599,0;8.0141,4.1761,0;7.2944,6.5298,0;5.7865,8.9436,0;6.6528,3.7572,0;5.9321,6.1133,0;4.3757,8.4671,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;-1.2998,1.2518,0;8.9284,7.3772,0;9.8871,4.5729,0;7.5687,9.733,0;6.431,10.9913,0;9.2388,2.1294,0;4.6362,13.3107,0;
Duplicates	ChEBI191629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191629.sdf