CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6579 (2914)

Formula C₂₄H₂₂O₁₄

MW 534.43

InChIKey RNDGJCZQVKFBPI-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.74

logP -0.2189

PSA 233.65

MR 124.45

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.44421

PM7_Total_Energy_ev -7378.6201

PM7_Electronic_Energy_ev -66172.82652

PM7_Dipole_Debye 5.17338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 451.79

PM7_COSMO_Volue_cubic_ang 572.78

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.4120083262169087

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O

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

InChI 1/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/f/h29H

InChI_3D 1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,13,23,24,6,11,9,10,12,15,14,8,21,16,17,7,19,18,20,22,30,31,32,25,26,33,27,35,34,36,38,37,28,29/E:(29,30)/F:1,2,3,5,4,13,23,24,6,11,9,10,12,15,14,8,21,16,17,7,19,18,20,22,30,31,32,25,33,26,27,35,34,36,38,37,28,29/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;s18;s18;s19;s20;s16s17;s21;d15;d16;d17;s8s14;s21s22;s9;s10;s12;s16;s18;s19;s20;s11s22;s17s24;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;/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;-2.1439,7.3465,0;-2.8075,5.4597,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4757,6.4031,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-1.161,7.5308,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-2.795,8.1055,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.1564,4.7007,0;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;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.004,6.2372,0;-2.9474,6.569,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-2.6291,8.5771,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI6579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6579.sdf

Formula	C₂₄H₂₂O₁₄
MW	534.43
InChIKey	RNDGJCZQVKFBPI-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.74
logP	-0.2189
PSA	233.65
MR	124.45
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.44421
PM7_Total_Energy_ev	-7378.6201
PM7_Electronic_Energy_ev	-66172.82652
PM7_Dipole_Debye	5.17338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	451.79
PM7_COSMO_Volue_cubic_ang	572.78
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.4120083262169087
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/f/h29H
InChI_3D	1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,13,23,24,6,11,9,10,12,15,14,8,21,16,17,7,19,18,20,22,30,31,32,25,26,33,27,35,34,36,38,37,28,29/E:(29,30)/F:1,2,3,5,4,13,23,24,6,11,9,10,12,15,14,8,21,16,17,7,19,18,20,22,30,31,32,25,33,26,27,35,34,36,38,37,28,29/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;s18;s18;s19;s20;s16s17;s21;d15;d16;d17;s8s14;s21s22;s9;s10;s12;s16;s18;s19;s20;s11s22;s17s24;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;/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;-2.1439,7.3465,0;-2.8075,5.4597,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4757,6.4031,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-1.161,7.5308,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-2.795,8.1055,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.1564,4.7007,0;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;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.004,6.2372,0;-2.9474,6.569,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-2.6291,8.5771,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI6579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6579.sdf