CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185309_s0 (99948)

Formula C₂₄H₂₂O₁₂

MW 502.43

InChIKey UIAVWDXUPQFAJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.71

logP 0.8014

PSA 182.19

MR 120.779

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.42763

PM7_Total_Energy_ev -6787.49782

PM7_Electronic_Energy_ev -58109.62301

PM7_Dipole_Debye 4.99936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 472.36

PM7_COSMO_Volue_cubic_ang 540.79

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 3.3114887901612335

OPENEYE_Name methyl (2~{S},3~{S},4~{S},5~{S},6~{S})-5-acetoxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)OC)O)O)OC(=O)C)O

Canonical_SMILES COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)C

InChI 1/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3

InChI_3D 1S/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3/t19-,20-,21-,22-,24+/m0/s1

AuxInfo 1/0/N:23,24,1,2,3,4,6,5,13,17,7,10,11,12,15,14,9,8,19,20,18,21,16,22,27,30,31,25,32,33,26,35,36,34,28,29/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s18;s19;s20;s21;s17;;d15;d16;d17;s9s14;s18s22;s10;s12;s19;s20;s11s22;s16s24;s17s21;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s30;s31;s32;s33;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.5921,2.968,0;-1.4979,-1.2688,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;-.6289,-1.7636,0;-6.3241,2.9526,0;2.5998,-1.5032,0;-4.601,3.968,0;-2.3609,-1.7739,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-.8675,1.5031,0;-5.4536,2.4603,0;-1.5038,-.2688,0;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;3.9084,-.2548,0;-2.9029,2.5782,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;-.8763,-2.1981,0;-.1944,-2.011,0;-.3815,-1.3291,0;-6.5702,2.5174,0;-6.0779,3.3878,0;-6.7593,3.1987,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6525,.6898,0;-3.7794,-1.6068,0;

Duplicates ChEBI185309_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185309_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185309_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185309_s0.sdf

Formula	C₂₄H₂₂O₁₂
MW	502.43
InChIKey	UIAVWDXUPQFAJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.71
logP	0.8014
PSA	182.19
MR	120.779
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.42763
PM7_Total_Energy_ev	-6787.49782
PM7_Electronic_Energy_ev	-58109.62301
PM7_Dipole_Debye	4.99936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	472.36
PM7_COSMO_Volue_cubic_ang	540.79
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	3.3114887901612335
OPENEYE_Name	methyl (2~{S},3~{S},4~{S},5~{S},6~{S})-5-acetoxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)OC)O)O)OC(=O)C)O
Canonical_SMILES	COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)C
InChI	1/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3
InChI_3D	1S/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3/t19-,20-,21-,22-,24+/m0/s1
AuxInfo	1/0/N:23,24,1,2,3,4,6,5,13,17,7,10,11,12,15,14,9,8,19,20,18,21,16,22,27,30,31,25,32,33,26,35,36,34,28,29/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s18;s19;s20;s21;s17;;d15;d16;d17;s9s14;s18s22;s10;s12;s19;s20;s11s22;s16s24;s17s21;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s30;s31;s32;s33;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.5921,2.968,0;-1.4979,-1.2688,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;-.6289,-1.7636,0;-6.3241,2.9526,0;2.5998,-1.5032,0;-4.601,3.968,0;-2.3609,-1.7739,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-.8675,1.5031,0;-5.4536,2.4603,0;-1.5038,-.2688,0;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;3.9084,-.2548,0;-2.9029,2.5782,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;-.8763,-2.1981,0;-.1944,-2.011,0;-.3815,-1.3291,0;-6.5702,2.5174,0;-6.0779,3.3878,0;-6.7593,3.1987,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6525,.6898,0;-3.7794,-1.6068,0;
Duplicates	ChEBI185309_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185309_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185309_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185309_s0.sdf