CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184810_s0 (99503)

Formula C₂₁H₂₀O₉

MW 416.38

InChIKey VBASZMXRNTWFQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.992

PSA 138.82

MR 104.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.68406

PM7_Total_Energy_ev -5505.20842

PM7_Electronic_Energy_ev -43634.94701

PM7_Dipole_Debye 4.00121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 397.74

PM7_COSMO_Volue_cubic_ang 454.78

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.8915201793721974

OPENEYE_Name 7-hydroxy-3-(4-methoxyphenyl)-8-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2coc3c(c2=O)ccc(c3OC4C(C(C(CO4)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C21H20O9/c1-27-11-4-2-10(3-5-11)13-8-28-19-12(16(13)24)6-7-14(22)20(19)30-21-18(26)17(25)15(23)9-29-21/h2-8,15,17-18,21-23,25-26H,9H2,1H3

InChI_3D 1S/C21H20O9/c1-27-11-4-2-10(3-5-11)13-8-28-19-12(16(13)24)6-7-14(22)20(19)30-21-18(26)17(25)15(23)9-29-21/h2-8,15,17-18,21-23,25-26H,9H2,1H3/t15-,17-,18+,21-/m1/s1

AuxInfo 1/0/N:21,1,2,4,5,3,6,13,16,7,10,8,14,11,17,15,18,19,9,12,20,25,26,22,27,28,30,23,24,29/E:(2,3)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s7d13;s8s14;;s16;s17;s18;s19;;d15;s9s13;s16s20;s11;s17;s18;s19;s12s20;s10s21;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;1.4381,5.4738,0;2.4286,5.6448,0;3.0665,4.8746,0;2.7238,3.9351,0;1.7332,3.7641,0;6.9412,-3.0181,0;2.5999,-1.5032,0;2.6052,1.5109,0;1.0854,4.5326,0;-.8675,1.5031,0;3.949,6.5114,0;4.5797,3.9956,0;2.7212,2.9351,0;.8674,3.2638,0;6.9438,-2.0181,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;1.4409,5.9738,0;.9463,5.5643,0;2.2598,6.1154,0;3.3896,5.2562,0;3.216,3.8475,0;1.9035,3.294,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;-1.2998,1.2518,0;3.9517,7.0114,0;5.0134,4.2445,0;3.1535,2.684,0;

Duplicates ChEBI184810_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184810_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184810_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184810_s0.sdf

Formula	C₂₁H₂₀O₉
MW	416.38
InChIKey	VBASZMXRNTWFQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.992
PSA	138.82
MR	104.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.68406
PM7_Total_Energy_ev	-5505.20842
PM7_Electronic_Energy_ev	-43634.94701
PM7_Dipole_Debye	4.00121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	397.74
PM7_COSMO_Volue_cubic_ang	454.78
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.8915201793721974
OPENEYE_Name	7-hydroxy-3-(4-methoxyphenyl)-8-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)ccc(c3OC4C(C(C(CO4)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C21H20O9/c1-27-11-4-2-10(3-5-11)13-8-28-19-12(16(13)24)6-7-14(22)20(19)30-21-18(26)17(25)15(23)9-29-21/h2-8,15,17-18,21-23,25-26H,9H2,1H3
InChI_3D	1S/C21H20O9/c1-27-11-4-2-10(3-5-11)13-8-28-19-12(16(13)24)6-7-14(22)20(19)30-21-18(26)17(25)15(23)9-29-21/h2-8,15,17-18,21-23,25-26H,9H2,1H3/t15-,17-,18+,21-/m1/s1
AuxInfo	1/0/N:21,1,2,4,5,3,6,13,16,7,10,8,14,11,17,15,18,19,9,12,20,25,26,22,27,28,30,23,24,29/E:(2,3)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s7d13;s8s14;;s16;s17;s18;s19;;d15;s9s13;s16s20;s11;s17;s18;s19;s12s20;s10s21;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;1.4381,5.4738,0;2.4286,5.6448,0;3.0665,4.8746,0;2.7238,3.9351,0;1.7332,3.7641,0;6.9412,-3.0181,0;2.5999,-1.5032,0;2.6052,1.5109,0;1.0854,4.5326,0;-.8675,1.5031,0;3.949,6.5114,0;4.5797,3.9956,0;2.7212,2.9351,0;.8674,3.2638,0;6.9438,-2.0181,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;1.4409,5.9738,0;.9463,5.5643,0;2.2598,6.1154,0;3.3896,5.2562,0;3.216,3.8475,0;1.9035,3.294,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;-1.2998,1.2518,0;3.9517,7.0114,0;5.0134,4.2445,0;3.1535,2.684,0;
Duplicates	ChEBI184810_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184810_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184810_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184810_s0.sdf