CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191517 (105307)

Formula C₂₄H₂₂O₁₂

MW 502.43

InChIKey UQNSTSYLXZNHSJ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.53

logP 0.3699

PSA 193.19

MR 120.404

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.96001

PM7_Total_Energy_ev -6787.72486

PM7_Electronic_Energy_ev -60243.49305

PM7_Dipole_Debye 5.06209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 436.35

PM7_COSMO_Volue_cubic_ang 552.7

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 3.102033761682243

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

SMILES c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O

Canonical_SMILES OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H22O12/c25-12-3-1-11(2-4-12)16-8-15(26)14-6-5-13(7-17(14)35-16)34-24-23(32)22(31)21(30)18(36-24)10-33-20(29)9-19(27)28/h1-8,18,21-25,30-32H,9-10H2,(H,27,28)/f/h27H

InChI_3D 1S/C24H22O12/c25-12-3-1-11(2-4-12)16-8-15(26)14-6-5-13(7-17(14)35-16)34-24-23(32)22(31)21(30)18(36-24)10-33-20(29)9-19(27)28/h1-8,18,21-25,30-32H,9-10H2,(H,27,28)/t18-,21-,22+,23-,24-/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,13,23,24,8,11,12,9,15,14,10,21,16,17,19,18,20,22,30,25,26,31,27,33,32,34,36,35,28,29/E:(1,2)(3,4)(27,28)/F:1,2,4,5,6,3,7,13,23,24,8,11,12,9,15,14,10,21,16,17,19,18,20,22,30,25,31,26,27,33,32,34,36,35,28,29/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;;;s18;s18;s19;s20;s16s17;s21;d15;d16;d17;s10s14;s21s22;s11;s16;s18;s19;s20;s12s22;s17s24;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;s20;s21;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;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;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;2.5999,-1.5032,0;-1.161,7.5308,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;-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;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;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;6.9563,3.5005,0;-2.6291,8.5771,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI191517

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191517.sdf

Formula	C₂₄H₂₂O₁₂
MW	502.43
InChIKey	UQNSTSYLXZNHSJ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.53
logP	0.3699
PSA	193.19
MR	120.404
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.96001
PM7_Total_Energy_ev	-6787.72486
PM7_Electronic_Energy_ev	-60243.49305
PM7_Dipole_Debye	5.06209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	436.35
PM7_COSMO_Volue_cubic_ang	552.7
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	3.102033761682243
OPENEYE_Name	3-oxo-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
SMILES	c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H22O12/c25-12-3-1-11(2-4-12)16-8-15(26)14-6-5-13(7-17(14)35-16)34-24-23(32)22(31)21(30)18(36-24)10-33-20(29)9-19(27)28/h1-8,18,21-25,30-32H,9-10H2,(H,27,28)/f/h27H
InChI_3D	1S/C24H22O12/c25-12-3-1-11(2-4-12)16-8-15(26)14-6-5-13(7-17(14)35-16)34-24-23(32)22(31)21(30)18(36-24)10-33-20(29)9-19(27)28/h1-8,18,21-25,30-32H,9-10H2,(H,27,28)/t18-,21-,22+,23-,24-/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,13,23,24,8,11,12,9,15,14,10,21,16,17,19,18,20,22,30,25,26,31,27,33,32,34,36,35,28,29/E:(1,2)(3,4)(27,28)/F:1,2,4,5,6,3,7,13,23,24,8,11,12,9,15,14,10,21,16,17,19,18,20,22,30,25,31,26,27,33,32,34,36,35,28,29/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;;;s18;s18;s19;s20;s16s17;s21;d15;d16;d17;s10s14;s21s22;s11;s16;s18;s19;s20;s12s22;s17s24;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;s20;s21;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;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;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;2.5999,-1.5032,0;-1.161,7.5308,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;-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;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;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;6.9563,3.5005,0;-2.6291,8.5771,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI191517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191517.sdf