CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191714 (105475)

Formula C₂₃H₂₆O₁₁

MW 478.45

InChIKey KHUVRRVIZOSFTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.24

logP 0.3684

PSA 183.21

MR 115.882

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.45179

PM7_Total_Energy_ev -6423.70278

PM7_Electronic_Energy_ev -54227.45504

PM7_Dipole_Debye 2.65703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 468.66

PM7_COSMO_Volue_cubic_ang 538.17

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.396522021049994

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1CCC(=O)C)OC2C(C(C(C(O2)CO)O)O)OC(=O)c3cc(c(c(c3)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3

InChI_3D 1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1

AuxInfo 1/0/N:20,22,21,1,2,3,4,5,6,23,14,8,7,9,10,11,18,12,16,15,17,13,19,32,25,27,28,29,31,30,24,33,26,34/E:(4,5)(6,7)(8,9)(15,16)(26,27)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;s15;s15;s16;s17;s14;s8;s14s21;s18;d13;d14;s18s19;s10;s11;s12;s15;s16;s23;s9s19;s13s17;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;4.2182,.2057,0;-1.1926,5.3312,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;6.1984,.5529,0;3.2333,.0331,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.1997,3.8347,0;0,2.0104,0;5.8887,2.2601,0;6.4879,-1.1578,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5665,2.6425,0;6.3151,-1.6269,0;7.3549,1.1953,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;

Duplicates ChEBI191714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191714.sdf

Formula	C₂₃H₂₆O₁₁
MW	478.45
InChIKey	KHUVRRVIZOSFTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.24
logP	0.3684
PSA	183.21
MR	115.882
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.45179
PM7_Total_Energy_ev	-6423.70278
PM7_Electronic_Energy_ev	-54227.45504
PM7_Dipole_Debye	2.65703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	468.66
PM7_COSMO_Volue_cubic_ang	538.17
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.396522021049994
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1CCC(=O)C)OC2C(C(C(C(O2)CO)O)O)OC(=O)c3cc(c(c(c3)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3
InChI_3D	1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
AuxInfo	1/0/N:20,22,21,1,2,3,4,5,6,23,14,8,7,9,10,11,18,12,16,15,17,13,19,32,25,27,28,29,31,30,24,33,26,34/E:(4,5)(6,7)(8,9)(15,16)(26,27)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;s15;s15;s16;s17;s14;s8;s14s21;s18;d13;d14;s18s19;s10;s11;s12;s15;s16;s23;s9s19;s13s17;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;4.2182,.2057,0;-1.1926,5.3312,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;6.1984,.5529,0;3.2333,.0331,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.1997,3.8347,0;0,2.0104,0;5.8887,2.2601,0;6.4879,-1.1578,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5665,2.6425,0;6.3151,-1.6269,0;7.3549,1.1953,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;
Duplicates	ChEBI191714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191714.sdf