CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192068 (105756)

Formula C₂₇H₂₆O₁₇

MW 622.49

InChIKey DFJSPRNCKDBZIJ-GEMOIWNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP -2.2924

PSA 283.34

MR 139.453

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.90249

PM7_Total_Energy_ev -8686.00378

PM7_Electronic_Energy_ev -76591.78978

PM7_Dipole_Debye 5.51982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 547.81

PM7_COSMO_Volue_cubic_ang 639.55

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 3.119738944070001

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-3-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,29,35,30,36,31,43,44,32,33/E:(1,2)(3,4)(36,37)(38,39)/F:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,35,29,36,30,31,43,44,32,33/E:(1,2)(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s9s13;s18s26;s19s27;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s26;s11s27;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.8045,-3.5754,0;-2.737,3.0499,0;9.1417,-2.634,0;-3.0688,2.1065,0;9.7868,-1.8631,0;-3.7096,1.332,0;9.4409,-.9248,0;-3.3584,.3957,0;8.4564,-.7496,0;-2.3728,.226,0;7.8112,-1.5204,0;-1.732,1.0005,0;2.5998,-1.5032,0;7.8207,-3.7542,0;-1.7542,3.2342,0;2.6052,1.5109,0;8.1506,-2.4665,0;-2.0768,1.9447,0;.8675,-1.4978,0;9.4513,-4.3381,0;-3.3881,3.8089,0;11.2996,-.9833,0;-5.2173,.4436,0;9.4404,.8252,0;-3.3479,-1.3543,0;7.5902,-.2498,0;-1.5038,-.2688,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;9.5755,-2.8826,0;-3.504,2.3526,0;10.1091,-2.2454,0;-4.034,1.7125,0;9.9331,-.8369,0;-3.8501,.305,0;8.6277,-.2798,0;-2.5415,-.2447,0;7.4901,-1.1372,0;-1.4088,.6191,0;1.3004,-1.748,0;9.2827,-4.8088,0;-3.2222,4.2806,0;11.7334,-1.2319,0;-5.6525,.6898,0;9.8733,1.0753,0;-3.7794,-1.6068,0;7.59,.2502,0;-1.5008,-.7688,0;

Duplicates ChEBI192068

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192068.sdf

Formula	C₂₇H₂₆O₁₇
MW	622.49
InChIKey	DFJSPRNCKDBZIJ-GEMOIWNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	-2.2924
PSA	283.34
MR	139.453
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.90249
PM7_Total_Energy_ev	-8686.00378
PM7_Electronic_Energy_ev	-76591.78978
PM7_Dipole_Debye	5.51982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	547.81
PM7_COSMO_Volue_cubic_ang	639.55
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	3.119738944070001
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-3-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,29,35,30,36,31,43,44,32,33/E:(1,2)(3,4)(36,37)(38,39)/F:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,35,29,36,30,31,43,44,32,33/E:(1,2)(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s9s13;s18s26;s19s27;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s26;s11s27;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.8045,-3.5754,0;-2.737,3.0499,0;9.1417,-2.634,0;-3.0688,2.1065,0;9.7868,-1.8631,0;-3.7096,1.332,0;9.4409,-.9248,0;-3.3584,.3957,0;8.4564,-.7496,0;-2.3728,.226,0;7.8112,-1.5204,0;-1.732,1.0005,0;2.5998,-1.5032,0;7.8207,-3.7542,0;-1.7542,3.2342,0;2.6052,1.5109,0;8.1506,-2.4665,0;-2.0768,1.9447,0;.8675,-1.4978,0;9.4513,-4.3381,0;-3.3881,3.8089,0;11.2996,-.9833,0;-5.2173,.4436,0;9.4404,.8252,0;-3.3479,-1.3543,0;7.5902,-.2498,0;-1.5038,-.2688,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;9.5755,-2.8826,0;-3.504,2.3526,0;10.1091,-2.2454,0;-4.034,1.7125,0;9.9331,-.8369,0;-3.8501,.305,0;8.6277,-.2798,0;-2.5415,-.2447,0;7.4901,-1.1372,0;-1.4088,.6191,0;1.3004,-1.748,0;9.2827,-4.8088,0;-3.2222,4.2806,0;11.7334,-1.2319,0;-5.6525,.6898,0;9.8733,1.0753,0;-3.7794,-1.6068,0;7.59,.2502,0;-1.5008,-.7688,0;
Duplicates	ChEBI192068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192068.sdf