CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185735_s0 (100333)

Formula C₂₂H₂₂O₁₀

MW 446.41

InChIKey OCTFXUDNQCEFIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.6

logP 0.4191

PSA 181.05

MR 111.856

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.53139

PM7_Total_Energy_ev -5951.40263

PM7_Electronic_Energy_ev -48901.77956

PM7_Dipole_Debye 5.42894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 413.67

PM7_COSMO_Volue_cubic_ang 480.46

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.3215

PM7_Electronigativity_ev 5.3215

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.489631823783118

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3OC4CC(C(C(C4O)O)O)CO)O)O)O

Canonical_SMILES OC[C@H]1C[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C22H22O10/c23-8-10-4-18(21(29)22(30)20(10)28)32-17-6-11(24)5-16-19(17)14(27)7-15(31-16)9-1-2-12(25)13(26)3-9/h1-3,5-7,10,18,20-26,28-30H,4,8H2

InChI_3D 1S/C22H22O10/c23-8-10-4-18(21(29)22(30)20(10)28)32-17-6-11(24)5-16-19(17)14(27)7-15(31-16)9-1-2-12(25)13(26)3-9/h1-3,5-7,10,18,20-26,28-30H,4,8H2/t10-,18-,20+,21-,22+/m1/s1

AuxInfo 1/0/N:1,2,3,16,4,5,13,22,6,17,11,9,10,15,14,8,12,18,7,19,20,21,31,27,25,26,23,28,29,30,24,32/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s16;s17;s18;s19s20;s17;d15;s8s14;s9;s10;s11;s19;s20;s21;s22;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;/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;-1.6331,-2.5471,0;-1.9793,-3.4853,0;-.6485,-2.372,0;-1.3343,-4.2563,0;-.0035,-3.143,0;-.3431,-4.089,0;-3.4918,-2.6051,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;-2.8528,-5.126,0;1.5141,-4.0143,0;-.3492,-5.839,0;-4.3561,-2.1021,0;.8675,-1.4978,0;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;-1.6329,-2.0471,0;-2.1253,-2.459,0;-2.3016,-3.8675,0;-.8197,-1.9022,0;-1.1658,-4.727,0;.3177,-2.7598,0;.1493,-4.1756,0;-3.2403,-2.1729,0;-3.7433,-3.0372,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;-2.8546,-5.626,0;1.9465,-3.7632,0;.083,-6.0905,0;-4.3544,-1.6021,0;

Duplicates ChEBI185735_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185735_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185735_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185735_s0.sdf

Formula	C₂₂H₂₂O₁₀
MW	446.41
InChIKey	OCTFXUDNQCEFIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.6
logP	0.4191
PSA	181.05
MR	111.856
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.53139
PM7_Total_Energy_ev	-5951.40263
PM7_Electronic_Energy_ev	-48901.77956
PM7_Dipole_Debye	5.42894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	413.67
PM7_COSMO_Volue_cubic_ang	480.46
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.3215
PM7_Electronigativity_ev	5.3215
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.489631823783118
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3OC4CC(C(C(C4O)O)O)CO)O)O)O
Canonical_SMILES	OC[C@H]1C[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C22H22O10/c23-8-10-4-18(21(29)22(30)20(10)28)32-17-6-11(24)5-16-19(17)14(27)7-15(31-16)9-1-2-12(25)13(26)3-9/h1-3,5-7,10,18,20-26,28-30H,4,8H2
InChI_3D	1S/C22H22O10/c23-8-10-4-18(21(29)22(30)20(10)28)32-17-6-11(24)5-16-19(17)14(27)7-15(31-16)9-1-2-12(25)13(26)3-9/h1-3,5-7,10,18,20-26,28-30H,4,8H2/t10-,18-,20+,21-,22+/m1/s1
AuxInfo	1/0/N:1,2,3,16,4,5,13,22,6,17,11,9,10,15,14,8,12,18,7,19,20,21,31,27,25,26,23,28,29,30,24,32/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s16;s17;s18;s19s20;s17;d15;s8s14;s9;s10;s11;s19;s20;s21;s22;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;/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;-1.6331,-2.5471,0;-1.9793,-3.4853,0;-.6485,-2.372,0;-1.3343,-4.2563,0;-.0035,-3.143,0;-.3431,-4.089,0;-3.4918,-2.6051,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;-2.8528,-5.126,0;1.5141,-4.0143,0;-.3492,-5.839,0;-4.3561,-2.1021,0;.8675,-1.4978,0;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;-1.6329,-2.0471,0;-2.1253,-2.459,0;-2.3016,-3.8675,0;-.8197,-1.9022,0;-1.1658,-4.727,0;.3177,-2.7598,0;.1493,-4.1756,0;-3.2403,-2.1729,0;-3.7433,-3.0372,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;-2.8546,-5.626,0;1.9465,-3.7632,0;.083,-6.0905,0;-4.3544,-1.6021,0;
Duplicates	ChEBI185735_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185735_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185735_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185735_s0.sdf