CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4631 (1845)

Formula C₂₈H₃₂O₁₅

MW 608.55

InChIKey GZSOSUNBTXMUFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.4

logP -1.0897

PSA 238.2

MR 143.825

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.99705

PM7_Total_Energy_ev -8299.22687

PM7_Electronic_Energy_ev -84056.29783

PM7_Dipole_Debye 9.08759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 515.94

PM7_COSMO_Volue_cubic_ang 670.1

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.052168452012384

OPENEYE_Name 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3

InChI_3D 1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,5,4,13,28,22,6,11,10,12,15,9,14,8,23,7,18,19,16,17,21,20,25,24,33,34,29,37,38,35,36,40,39,42,43,31,41,30,32/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;s23;d15;s8s14;s22s25;s23s24;s10;s12;s16;s17;s18;s19;s20;s21;s11s24;s9s27;s25s28;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;6.9464,4.0016,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;6.9541,.9939,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-.8675,1.5031,0;6.9485,3.0016,0;-3.7933,1.5722,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-2.7654,2.0119,0;-3.5283,2.6584,0;7.3874,1.2435,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;

Duplicates ChEBI4631;ChEBI176381_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4631.sdf

Formula	C₂₈H₃₂O₁₅
MW	608.55
InChIKey	GZSOSUNBTXMUFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.4
logP	-1.0897
PSA	238.2
MR	143.825
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.99705
PM7_Total_Energy_ev	-8299.22687
PM7_Electronic_Energy_ev	-84056.29783
PM7_Dipole_Debye	9.08759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	515.94
PM7_COSMO_Volue_cubic_ang	670.1
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.052168452012384
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
InChI_3D	1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,5,4,13,28,22,6,11,10,12,15,9,14,8,23,7,18,19,16,17,21,20,25,24,33,34,29,37,38,35,36,40,39,42,43,31,41,30,32/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;s23;d15;s8s14;s22s25;s23s24;s10;s12;s16;s17;s18;s19;s20;s21;s11s24;s9s27;s25s28;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;6.9464,4.0016,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;6.9541,.9939,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-.8675,1.5031,0;6.9485,3.0016,0;-3.7933,1.5722,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-2.7654,2.0119,0;-3.5283,2.6584,0;7.3874,1.2435,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;
Duplicates	ChEBI4631;ChEBI176381_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4631.sdf