CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184530_s0 (99233)

Formula C₂₃H₂₂O₁₁

MW 474.42

InChIKey NCDRCVIENURMRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.75

logP 0.5336

PSA 165.12

MR 115.51

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.74336

PM7_Total_Energy_ev -6368.8764

PM7_Electronic_Energy_ev -52853.28597

PM7_Dipole_Debye 6.6051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 453

PM7_COSMO_Volue_cubic_ang 510.86

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.226970141760189

OPENEYE_Name methyl (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-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)O)OC

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

InChI 1/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3

InChI_3D 1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20-,21-,23+/m0/s1

AuxInfo 1/0/N:22,23,1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,19,18,20,17,16,21,28,24,30,29,31,25,33,34,32,26,27/E:(3,4)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;s16;s17;s18;s19;s20;;;d15;d16;s9s14;s17s21;s12;s18;s19;s20;s11s21;s10s22;s16s23;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s28;s29;s30;s31;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;7.82,2.4985,0;-6.3241,2.9526,0;2.5998,-1.5032,0;-4.601,3.968,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8675,-1.4978,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9552,3.0005,0;-5.4536,2.4603,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.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;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-6.5702,2.5174,0;-6.0779,3.3878,0;-6.7593,3.1987,0;1.3004,-1.748,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI184530_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184530_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184530_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184530_s0.sdf

Formula	C₂₃H₂₂O₁₁
MW	474.42
InChIKey	NCDRCVIENURMRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.75
logP	0.5336
PSA	165.12
MR	115.51
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.74336
PM7_Total_Energy_ev	-6368.8764
PM7_Electronic_Energy_ev	-52853.28597
PM7_Dipole_Debye	6.6051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	453
PM7_COSMO_Volue_cubic_ang	510.86
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.226970141760189
OPENEYE_Name	methyl (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-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)O)OC
Canonical_SMILES	COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3
InChI_3D	1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20-,21-,23+/m0/s1
AuxInfo	1/0/N:22,23,1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,19,18,20,17,16,21,28,24,30,29,31,25,33,34,32,26,27/E:(3,4)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;s16;s17;s18;s19;s20;;;d15;d16;s9s14;s17s21;s12;s18;s19;s20;s11s21;s10s22;s16s23;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s28;s29;s30;s31;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;7.82,2.4985,0;-6.3241,2.9526,0;2.5998,-1.5032,0;-4.601,3.968,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8675,-1.4978,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9552,3.0005,0;-5.4536,2.4603,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.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;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-6.5702,2.5174,0;-6.0779,3.3878,0;-6.7593,3.1987,0;1.3004,-1.748,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI184530_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184530_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184530_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184530_s0.sdf