CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185548 (100170)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey IQDFKWMQHFUYNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 3.0548

PSA 110.38

MR 98.0538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.86647

PM7_Total_Energy_ev -4525.09813

PM7_Electronic_Energy_ev -34529.96119

PM7_Dipole_Debye 1.50293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 372.43

PM7_COSMO_Volue_cubic_ang 421.26

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.373111482591653

OPENEYE_Name (2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-6-(3-methylbut-2-enyl)chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(Cc3c(cc(c(c3O)CC=C(C)C)O)O2)O)O)O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)C

InChI 1/C20H22O6/c1-10(2)3-5-12-15(22)9-18-13(19(12)25)8-17(24)20(26-18)11-4-6-14(21)16(23)7-11/h3-4,6-7,9,17,20-25H,5,8H2,1-2H3

InChI_3D 1S/C20H22O6/c1-10(2)3-5-12-15(22)9-18-13(19(12)25)8-17(24)20(26-18)11-4-6-14(21)16(23)7-11/h3-4,6-7,9,17,20-25H,5,8H2,1-2H3/t17-,20+/m0/s1

AuxInfo 1/0/N:18,19,13,1,20,2,3,15,4,14,5,7,6,9,11,10,17,8,12,16,22,24,23,26,25,21/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;d13;s6;s5;s15s16;s14;s14;s7s13;s8s16;s9;s10;s11;s12;s17;s1;s2;s3;s4;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-1.7299,-1.5025,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI185548

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185548.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	IQDFKWMQHFUYNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	3.0548
PSA	110.38
MR	98.0538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.86647
PM7_Total_Energy_ev	-4525.09813
PM7_Electronic_Energy_ev	-34529.96119
PM7_Dipole_Debye	1.50293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	372.43
PM7_COSMO_Volue_cubic_ang	421.26
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.373111482591653
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-6-(3-methylbut-2-enyl)chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(c(c3O)CC=C(C)C)O)O2)O)O)O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)C
InChI	1/C20H22O6/c1-10(2)3-5-12-15(22)9-18-13(19(12)25)8-17(24)20(26-18)11-4-6-14(21)16(23)7-11/h3-4,6-7,9,17,20-25H,5,8H2,1-2H3
InChI_3D	1S/C20H22O6/c1-10(2)3-5-12-15(22)9-18-13(19(12)25)8-17(24)20(26-18)11-4-6-14(21)16(23)7-11/h3-4,6-7,9,17,20-25H,5,8H2,1-2H3/t17-,20+/m0/s1
AuxInfo	1/0/N:18,19,13,1,20,2,3,15,4,14,5,7,6,9,11,10,17,8,12,16,22,24,23,26,25,21/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;d13;s6;s5;s15s16;s14;s14;s7s13;s8s16;s9;s10;s11;s12;s17;s1;s2;s3;s4;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-1.7299,-1.5025,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI185548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185548.sdf