CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192398_s0 (106022)

Formula C₂₉H₂₆O₁₆

MW 630.51

InChIKey UETPEBBTEWIQAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.6

logP 1.1331

PSA 277.27

MR 151.431

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.78515

PM7_Total_Energy_ev -8636.14696

PM7_Electronic_Energy_ev -85844.52505

PM7_Dipole_Debye 7.00585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 530.62

PM7_COSMO_Volue_cubic_ang 655.31

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.4941729763387297

OPENEYE_Name [5-[5,7-dihydroxy-4-oxo-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-2-yl]-2,3-dihydroxy-4-methyl-phenyl] 3,4,5-trihydroxybenzoate

SMILES c1c(c(c(c(c1OC(=O)c2cc(c(c(c2)O)O)O)O)O)C)c3c(c(=O)c4c(o3)cc(cc4O)O)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1C)O)O

InChI 1/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3

InChI_3D 1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3/t9-,20-,24+,25+,29+/m1/s1

AuxInfo 1/0/N:28,29,2,3,5,4,1,9,26,8,14,6,15,12,13,10,11,7,16,24,18,17,20,23,25,19,21,22,27,36,37,34,35,38,42,40,39,30,41,43,31,33,32,44,45/E:(3,4)(14,15)(32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s3;s6;d4s7;s1;s2;d3;s4d5;s5d7;d9;d11s16;d12s13;s6;s7;d19s20;s8;;s23;s23;s24;s25;s9;s26;d20;d22;s10s19;s26s27;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s11s22;s21s27;s1;s2;s3;s4;s5;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.344,2.5014,0;3.4804,5.9984,0;5.2154,5.9995,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;4.3482,5.5014,0;5.208,.9968,0;1.7374,1.0057,0;5.2157,3.002,0;3.4797,7.0036,0;5.2147,7.0047,0;0,1.0057,0;.868,-.4978,0;6.0797,1.4974,0;6.088,2.5025,0;4.3469,7.5118,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;5.2042,-.0032,0;7.752,-1.1582,0;2.5998,-1.5032,0;3.4831,4.0009,0;2.6052,1.5109,0;5.9766,-1.7088,0;2.6119,7.5005,0;6.0819,7.5027,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9431,.9928,0;6.9552,3.0005,0;4.3463,8.5118,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2151,4.002,0;4.9893,-.8827,0;3.9112,2.7518,0;3.0479,5.7475,0;5.6482,5.7491,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;5.7042,-.0051,0;4.7042,-.0013,0;5.2023,-.5032,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;2.1798,7.249,0;6.0831,8.0027,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9404,.4928,0;6.9563,3.5005,0;3.9131,8.7616,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI192398_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192398_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192398_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192398_s0.sdf

Formula	C₂₉H₂₆O₁₆
MW	630.51
InChIKey	UETPEBBTEWIQAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.6
logP	1.1331
PSA	277.27
MR	151.431
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.78515
PM7_Total_Energy_ev	-8636.14696
PM7_Electronic_Energy_ev	-85844.52505
PM7_Dipole_Debye	7.00585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	530.62
PM7_COSMO_Volue_cubic_ang	655.31
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.4941729763387297
OPENEYE_Name	[5-[5,7-dihydroxy-4-oxo-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-2-yl]-2,3-dihydroxy-4-methyl-phenyl] 3,4,5-trihydroxybenzoate
SMILES	c1c(c(c(c(c1OC(=O)c2cc(c(c(c2)O)O)O)O)O)C)c3c(c(=O)c4c(o3)cc(cc4O)O)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1C)O)O
InChI	1/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3
InChI_3D	1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3/t9-,20-,24+,25+,29+/m1/s1
AuxInfo	1/0/N:28,29,2,3,5,4,1,9,26,8,14,6,15,12,13,10,11,7,16,24,18,17,20,23,25,19,21,22,27,36,37,34,35,38,42,40,39,30,41,43,31,33,32,44,45/E:(3,4)(14,15)(32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s3;s6;d4s7;s1;s2;d3;s4d5;s5d7;d9;d11s16;d12s13;s6;s7;d19s20;s8;;s23;s23;s24;s25;s9;s26;d20;d22;s10s19;s26s27;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s11s22;s21s27;s1;s2;s3;s4;s5;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.344,2.5014,0;3.4804,5.9984,0;5.2154,5.9995,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;4.3482,5.5014,0;5.208,.9968,0;1.7374,1.0057,0;5.2157,3.002,0;3.4797,7.0036,0;5.2147,7.0047,0;0,1.0057,0;.868,-.4978,0;6.0797,1.4974,0;6.088,2.5025,0;4.3469,7.5118,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;5.2042,-.0032,0;7.752,-1.1582,0;2.5998,-1.5032,0;3.4831,4.0009,0;2.6052,1.5109,0;5.9766,-1.7088,0;2.6119,7.5005,0;6.0819,7.5027,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9431,.9928,0;6.9552,3.0005,0;4.3463,8.5118,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2151,4.002,0;4.9893,-.8827,0;3.9112,2.7518,0;3.0479,5.7475,0;5.6482,5.7491,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;5.7042,-.0051,0;4.7042,-.0013,0;5.2023,-.5032,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;2.1798,7.249,0;6.0831,8.0027,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9404,.4928,0;6.9563,3.5005,0;3.9131,8.7616,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI192398_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192398_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192398_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192398_s0.sdf