CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192432_s0 (106046)

Formula C₂₁H₂₀O₁₄

MW 496.38

InChIKey FYQLKIUMCHVQQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.45

logP -1.1277

PSA 250.97

MR 114.203

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.27773

PM7_Total_Energy_ev -6981.90616

PM7_Electronic_Energy_ev -61532.85709

PM7_Dipole_Debye 5.50535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 405.79

PM7_COSMO_Volue_cubic_ang 507.94

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.532503170231843

OPENEYE_Name 5,7,8-trihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)c(c(cc3O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2

InChI_3D 1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17+,21+/m1/s1

AuxInfo 1/0/N:1,2,3,21,4,9,7,8,10,19,5,12,11,17,14,16,18,13,6,15,20,34,27,25,26,28,30,29,32,22,31,33,24,23,35/E:(1,2)(7,8)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;s1;d2;d3s5;s3;s6d10;d7s8;s4;s5;d13s14;;s16;s16;s17;s18;s19;d14;s6s13;s19s20;s7;s8;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:5.208,.9968,0;4.344,2.5014,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;6.088,2.5025,0;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;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;6.9552,3.0005,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9404,.4928,0;5.648,4.2522,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;7.3876,2.7495,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI192432_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192432_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192432_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192432_s0.sdf

Formula	C₂₁H₂₀O₁₄
MW	496.38
InChIKey	FYQLKIUMCHVQQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.45
logP	-1.1277
PSA	250.97
MR	114.203
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.27773
PM7_Total_Energy_ev	-6981.90616
PM7_Electronic_Energy_ev	-61532.85709
PM7_Dipole_Debye	5.50535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	405.79
PM7_COSMO_Volue_cubic_ang	507.94
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.532503170231843
OPENEYE_Name	5,7,8-trihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)c(c(cc3O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2
InChI_3D	1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17+,21+/m1/s1
AuxInfo	1/0/N:1,2,3,21,4,9,7,8,10,19,5,12,11,17,14,16,18,13,6,15,20,34,27,25,26,28,30,29,32,22,31,33,24,23,35/E:(1,2)(7,8)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;s1;d2;d3s5;s3;s6d10;d7s8;s4;s5;d13s14;;s16;s16;s17;s18;s19;d14;s6s13;s19s20;s7;s8;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:5.208,.9968,0;4.344,2.5014,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;6.088,2.5025,0;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;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;6.9552,3.0005,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9404,.4928,0;5.648,4.2522,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;7.3876,2.7495,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI192432_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192432_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192432_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192432_s0.sdf