CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181280_s0 (96890)

Formula C₂₂H₂₂O₁₀

MW 446.41

InChIKey KSVVGBSBNPMXJF-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 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 0.3529

PSA 159.05

MR 110.58

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.2035

PM7_Total_Energy_ev -5950.39253

PM7_Electronic_Energy_ev -48304.06299

PM7_Dipole_Debye 3.55496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 420.38

PM7_COSMO_Volue_cubic_ang 490.53

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.820029120347994

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

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3

InChI_3D 1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,6,5,22,13,7,10,11,14,12,9,19,8,15,17,16,18,20,30,26,23,28,27,29,32,24,31,25/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;s16;s16;s17;s18;;s19;d15;s9s13;s19s20;s10;s16;s17;s18;s22;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;.0012,-1.9973,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9438,-2.0181,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.9599,3.9233,0;-2.0165,3.5915,0;7.3775,-1.7692,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI181280_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181280_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181280_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181280_s0.sdf

Formula	C₂₂H₂₂O₁₀
MW	446.41
InChIKey	KSVVGBSBNPMXJF-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	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	0.3529
PSA	159.05
MR	110.58
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.2035
PM7_Total_Energy_ev	-5950.39253
PM7_Electronic_Energy_ev	-48304.06299
PM7_Dipole_Debye	3.55496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	420.38
PM7_COSMO_Volue_cubic_ang	490.53
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.820029120347994
OPENEYE_Name	3-(4-hydroxyphenyl)-5-methoxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3
InChI_3D	1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,6,5,22,13,7,10,11,14,12,9,19,8,15,17,16,18,20,30,26,23,28,27,29,32,24,31,25/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;s16;s16;s17;s18;;s19;d15;s9s13;s19s20;s10;s16;s17;s18;s22;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;.0012,-1.9973,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9438,-2.0181,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.9599,3.9233,0;-2.0165,3.5915,0;7.3775,-1.7692,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI181280_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181280_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181280_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181280_s0.sdf