CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177940_s0 (94152)

Formula C₂₁H₂₀O₉

MW 416.38

InChIKey XKKIRVNUMZENAQ-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 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.3443

PSA 149.82

MR 104.088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.96159

PM7_Total_Energy_ev -5505.82206

PM7_Electronic_Energy_ev -44162.71259

PM7_Dipole_Debye 3.57724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 393.46

PM7_COSMO_Volue_cubic_ang 461.1

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 3.116422764227642

OPENEYE_Name 2-(2-hydroxyphenyl)-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 c1ccc(c(c1)c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-10-5-6-12-14(24)8-16(29-15(12)7-10)11-3-1-2-4-13(11)23/h1-8,17-23,25-27H,9H2

InChI_3D 1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-10-5-6-12-14(24)8-16(29-15(12)7-10)11-3-1-2-4-13(11)23/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,13,21,11,9,8,12,15,10,14,19,17,16,18,20,29,25,22,27,26,28,30,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;s6d7;d5s9;;s9d13;s8s13;;s16;s16;s17;s18;s19;d15;s10s14;s19s20;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;.868,-.4978,0;6.0796,1.5024,0;;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;0,1.0057,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;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;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.213,-.0058,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;.8677,-.9978,0;6.5135,1.254,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;5.6462,-.2555,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI177940_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177940_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177940_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177940_s0.sdf

Formula	C₂₁H₂₀O₉
MW	416.38
InChIKey	XKKIRVNUMZENAQ-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	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.3443
PSA	149.82
MR	104.088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.96159
PM7_Total_Energy_ev	-5505.82206
PM7_Electronic_Energy_ev	-44162.71259
PM7_Dipole_Debye	3.57724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	393.46
PM7_COSMO_Volue_cubic_ang	461.1
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	3.116422764227642
OPENEYE_Name	2-(2-hydroxyphenyl)-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	c1ccc(c(c1)c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-10-5-6-12-14(24)8-16(29-15(12)7-10)11-3-1-2-4-13(11)23/h1-8,17-23,25-27H,9H2
InChI_3D	1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-10-5-6-12-14(24)8-16(29-15(12)7-10)11-3-1-2-4-13(11)23/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,13,21,11,9,8,12,15,10,14,19,17,16,18,20,29,25,22,27,26,28,30,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;s6d7;d5s9;;s9d13;s8s13;;s16;s16;s17;s18;s19;d15;s10s14;s19s20;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;.868,-.4978,0;6.0796,1.5024,0;;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;0,1.0057,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;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;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.213,-.0058,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;.8677,-.9978,0;6.5135,1.254,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;5.6462,-.2555,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI177940_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177940_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177940_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177940_s0.sdf