CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182692_s0 (97698)

Formula C₂₇H₂₆O₁₇

MW 622.49

InChIKey SJFTVAAHLRFBST-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 -1.62

logP -1.9413

PSA 283.34

MR 139.715

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.39062

PM7_Total_Energy_ev -8686.38341

PM7_Electronic_Energy_ev -83065.56248

PM7_Dipole_Debye 7.89559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 536.37

PM7_COSMO_Volue_cubic_ang 654.24

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.417662107306742

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,20,21,23,24,18,19,25,16,17,26,27,34,35,28,40,38,39,41,42,29,36,30,37,43,31,32,33,44/E:(1,2)(3,4)(36,37)(38,39)/F:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,20,21,23,24,18,19,25,16,17,26,27,34,35,28,40,38,39,41,42,36,29,37,30,43,31,32,33,44/E:(1,2)(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s9s14;s18s26;s19s27;s10;s12;s16;s17;s20;s21;s22;s23;s24;s11s27;s25s26;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:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.6497,3.7887,0;-2.0881,-2.0854,0;-5.0009,4.5497,0;-2.083,-.3354,0;-4.6534,5.4929,0;-3.0731,-.509,0;-3.6674,5.6599,0;-3.713,.2595,0;-3.0254,4.8932,0;-3.3728,1.1999,0;-3.3729,3.9499,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-5.315,2.8464,0;-1.2235,-2.5879,0;2.6052,1.5109,0;-4.3624,3.7734,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-6.6331,3.9701,0;-2.9556,-2.5828,0;-4.6432,7.2429,0;-4.5911,-1.3796,0;-2.1493,6.5304,0;-4.579,.7595,0;-1.5124,4.0137,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-5.4324,4.8022,0;-1.591,-.4246,0;-5.1454,5.5822,0;-2.903,-.9792,0;-3.8361,6.1306,0;-4.0351,-.1229,0;-2.7032,5.2756,0;-3.8653,1.2863,0;-2.8806,3.8622,0;-2.5542,1.8432,0;6.9563,3.5005,0;.4343,-1.7476,0;-6.9575,3.5896,0;-2.957,-3.0828,0;-5.0747,7.4954,0;-4.5926,-1.8796,0;-2.1478,7.0304,0;-5.012,.5095,0;-1.0787,4.2624,0;

Duplicates ChEBI182692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182692_s0.sdf

Formula	C₂₇H₂₆O₁₇
MW	622.49
InChIKey	SJFTVAAHLRFBST-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	-1.62
logP	-1.9413
PSA	283.34
MR	139.715
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.39062
PM7_Total_Energy_ev	-8686.38341
PM7_Electronic_Energy_ev	-83065.56248
PM7_Dipole_Debye	7.89559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	536.37
PM7_COSMO_Volue_cubic_ang	654.24
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.417662107306742
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{R},4~{S},5~{R},6~{S})-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17+,18+,19-,20-,21+,22-,23+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,20,21,23,24,18,19,25,16,17,26,27,34,35,28,40,38,39,41,42,29,36,30,37,43,31,32,33,44/E:(1,2)(3,4)(36,37)(38,39)/F:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,20,21,23,24,18,19,25,16,17,26,27,34,35,28,40,38,39,41,42,36,29,37,30,43,31,32,33,44/E:(1,2)(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s9s14;s18s26;s19s27;s10;s12;s16;s17;s20;s21;s22;s23;s24;s11s27;s25s26;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:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.6497,3.7887,0;-2.0881,-2.0854,0;-5.0009,4.5497,0;-2.083,-.3354,0;-4.6534,5.4929,0;-3.0731,-.509,0;-3.6674,5.6599,0;-3.713,.2595,0;-3.0254,4.8932,0;-3.3728,1.1999,0;-3.3729,3.9499,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-5.315,2.8464,0;-1.2235,-2.5879,0;2.6052,1.5109,0;-4.3624,3.7734,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-6.6331,3.9701,0;-2.9556,-2.5828,0;-4.6432,7.2429,0;-4.5911,-1.3796,0;-2.1493,6.5304,0;-4.579,.7595,0;-1.5124,4.0137,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-5.4324,4.8022,0;-1.591,-.4246,0;-5.1454,5.5822,0;-2.903,-.9792,0;-3.8361,6.1306,0;-4.0351,-.1229,0;-2.7032,5.2756,0;-3.8653,1.2863,0;-2.8806,3.8622,0;-2.5542,1.8432,0;6.9563,3.5005,0;.4343,-1.7476,0;-6.9575,3.5896,0;-2.957,-3.0828,0;-5.0747,7.4954,0;-4.5926,-1.8796,0;-2.1478,7.0304,0;-5.012,.5095,0;-1.0787,4.2624,0;
Duplicates	ChEBI182692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182692_s0.sdf