CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188121_s0 (102486)

Formula C₁₉H₂₀O₁₁

MW 424.36

InChIKey VYGJDASIWDWDAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.99

logP -1.0395

PSA 208.37

MR 99.0507

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.70735

PM7_Total_Energy_ev -5851.55974

PM7_Electronic_Energy_ev -48227.82868

PM7_Dipole_Debye 1.71041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 371.52

PM7_COSMO_Volue_cubic_ang 454.17

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.25458

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

SMILES c1cc(c(cc1C(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O

InChI 1/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2

InChI_3D 1S/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2/t11-,15-,17-,18+,19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,19,5,8,9,10,11,18,6,7,13,17,12,16,15,14,30,22,23,24,25,20,29,26,28,27,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;s5s6;s7;s14;s15;s16;s17;s18;d13;s14s18;s8;s9;s10;s11;s12;s15;s16;s17;s19;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-6.6317,-.3863,0;-7.618,-.5518,0;-6.3397,-2.0967,0;-4.2202,1.7905,0;-5.9908,-1.1539,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.9668,-1.4945,0;-7.3295,-2.2717,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;0,2.0104,0;-8.9531,-1.6599,0;-7.6765,-3.2095,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-6.4582,.0826,0;-7.9367,-.1666,0;-6.0192,-2.4805,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.2712,-1.2742,0;-8.1694,-3.2937,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI188121_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188121_s0.sdf

Formula	C₁₉H₂₀O₁₁
MW	424.36
InChIKey	VYGJDASIWDWDAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.99
logP	-1.0395
PSA	208.37
MR	99.0507
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.70735
PM7_Total_Energy_ev	-5851.55974
PM7_Electronic_Energy_ev	-48227.82868
PM7_Dipole_Debye	1.71041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	371.52
PM7_COSMO_Volue_cubic_ang	454.17
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.25458
OPENEYE_Name	(3,4-dihydroxyphenyl)-[2,4,6-trihydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]methanone
SMILES	c1cc(c(cc1C(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O
InChI	1/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2
InChI_3D	1S/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2/t11-,15-,17-,18+,19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,19,5,8,9,10,11,18,6,7,13,17,12,16,15,14,30,22,23,24,25,20,29,26,28,27,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;s5s6;s7;s14;s15;s16;s17;s18;d13;s14s18;s8;s9;s10;s11;s12;s15;s16;s17;s19;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-6.6317,-.3863,0;-7.618,-.5518,0;-6.3397,-2.0967,0;-4.2202,1.7905,0;-5.9908,-1.1539,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.9668,-1.4945,0;-7.3295,-2.2717,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;0,2.0104,0;-8.9531,-1.6599,0;-7.6765,-3.2095,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-6.4582,.0826,0;-7.9367,-.1666,0;-6.0192,-2.4805,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.2712,-1.2742,0;-8.1694,-3.2937,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI188121_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188121_s0.sdf