CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185554_s0 (100175)

Formula C₂₉H₃₂O₁₇

MW 652.56

InChIKey SJHGQJUHKMUKMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.5

logP -2.2006

PSA 275.5

MR 149.994

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -643.52228

PM7_Total_Energy_ev -9012.8165

PM7_Electronic_Energy_ev -91042.3069

PM7_Dipole_Debye 8.38101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 540.83

PM7_COSMO_Volue_cubic_ang 691.37

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 3.1003856905946456

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C29H32O17/c1-10(31)41-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)6-13(42-28-24(39)22(37)19(34)16(8-30)44-28)7-15(18)43-26(27)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-25,28-30,32-35,37-40H,8-9H2,1H3

InChI_3D 1S/C29H32O17/c1-10(31)41-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)6-13(42-28-24(39)22(37)19(34)16(8-30)44-28)7-15(18)43-26(27)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-25,28-30,32-35,37-40H,8-9H2,1H3/t16-,17+,19-,20+,22-,23-,24-,25-,28-,29-/m0/s1

AuxInfo 1/0/N:27,1,2,3,4,6,5,28,29,16,7,10,11,12,9,23,24,8,19,20,14,17,18,21,22,13,15,25,26,43,31,35,36,39,40,30,37,38,41,42,46,44,32,33,34,45/E:(2,3)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s9s13;s23s25;s24s26;s10;s12;s17;s18;s19;s20;s21;s22;s28;s11s25;s15s26;s16s29;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;-3.3584,.3957,0;5.2766,-3.5934,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;10.0366,.1763,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.9893,-.8827,0;8.4028,-.3989,0;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;-3.8501,.305,0;5.444,-4.0645,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;-3.504,2.3526,0;7.0439,-2.7405,0;-1.4088,.6191,0;4.4946,-1.7935,0;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;-2.4819,5.0802,0;

Duplicates ChEBI185554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185554_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185554_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185554_s0.sdf

Formula	C₂₉H₃₂O₁₇
MW	652.56
InChIKey	SJHGQJUHKMUKMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.5
logP	-2.2006
PSA	275.5
MR	149.994
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-643.52228
PM7_Total_Energy_ev	-9012.8165
PM7_Electronic_Energy_ev	-91042.3069
PM7_Dipole_Debye	8.38101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	540.83
PM7_COSMO_Volue_cubic_ang	691.37
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	3.1003856905946456
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C29H32O17/c1-10(31)41-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)6-13(42-28-24(39)22(37)19(34)16(8-30)44-28)7-15(18)43-26(27)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-25,28-30,32-35,37-40H,8-9H2,1H3
InChI_3D	1S/C29H32O17/c1-10(31)41-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)6-13(42-28-24(39)22(37)19(34)16(8-30)44-28)7-15(18)43-26(27)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-25,28-30,32-35,37-40H,8-9H2,1H3/t16-,17+,19-,20+,22-,23-,24-,25-,28-,29-/m0/s1
AuxInfo	1/0/N:27,1,2,3,4,6,5,28,29,16,7,10,11,12,9,23,24,8,19,20,14,17,18,21,22,13,15,25,26,43,31,35,36,39,40,30,37,38,41,42,46,44,32,33,34,45/E:(2,3)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s9s13;s23s25;s24s26;s10;s12;s17;s18;s19;s20;s21;s22;s28;s11s25;s15s26;s16s29;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;-3.3584,.3957,0;5.2766,-3.5934,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;10.0366,.1763,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.9893,-.8827,0;8.4028,-.3989,0;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;-3.8501,.305,0;5.444,-4.0645,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;-3.504,2.3526,0;7.0439,-2.7405,0;-1.4088,.6191,0;4.4946,-1.7935,0;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;-2.4819,5.0802,0;
Duplicates	ChEBI185554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185554_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185554_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185554_s0.sdf