CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38404_s0 (12318)

Formula C₂₁H₂₀O₈

MW 400.38

InChIKey XUDNWQSXPROHLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 0.6387

PSA 129.59

MR 102.065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.42014

PM7_Total_Energy_ev -5209.9845

PM7_Electronic_Energy_ev -43386.08655

PM7_Dipole_Debye 7.48582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 367.13

PM7_COSMO_Volue_cubic_ang 447.72

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.3654939456585944

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

SMILES c1ccc(cc1)c2c(c(=O)c3ccccc3o2)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2

InChI_3D 1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,21,10,11,12,19,14,17,16,18,13,15,20,28,22,26,25,27,23,24,29/E:(2,3)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;;s16;s16;s17;s18;s19;d14;s12s13;s19s20;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2065,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI38404_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38404_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38404_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38404_s0.sdf

Formula	C₂₁H₂₀O₈
MW	400.38
InChIKey	XUDNWQSXPROHLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	0.6387
PSA	129.59
MR	102.065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.42014
PM7_Total_Energy_ev	-5209.9845
PM7_Electronic_Energy_ev	-43386.08655
PM7_Dipole_Debye	7.48582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	367.13
PM7_COSMO_Volue_cubic_ang	447.72
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.3654939456585944
OPENEYE_Name	2-phenyl-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3ccccc3o2)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2
InChI_3D	1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,21,10,11,12,19,14,17,16,18,13,15,20,28,22,26,25,27,23,24,29/E:(2,3)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;;s16;s16;s17;s18;s19;d14;s12s13;s19s20;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2065,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI38404_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38404_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38404_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38404_s0.sdf