CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185322_s0 (99958)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey MCDSHLATEYMKDN-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 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.4786

PSA 107.22

MR 96.1031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.2055

PM7_Total_Energy_ev -4525.74228

PM7_Electronic_Energy_ev -35979.94785

PM7_Dipole_Debye 2.53638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 358.67

PM7_COSMO_Volue_cubic_ang 423.65

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.9095995700384703

OPENEYE_Name (2~{S})-8-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(c(c2c1C(=O)CC(O2)c3ccc(cc3)O)CC(C(C)(C)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(O)(C)C)O)c(cc2)O

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

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

AuxInfo 1/0/N:16,17,2,3,5,6,1,4,18,14,8,11,7,9,12,13,15,19,10,20,23,24,21,25,26,22/E:(1,2)(3,4)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s13;s8s14;;;s9;s18;s16s17s19;d13;s10s15;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;s24;s25;s26;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;-.1327,3.5134,0;1.8669,4.5142,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;.3676,2.5136,0;1.3676,2.514,0;1.3673,3.514,0;4.5388,5.1521,0;-1.2998,1.2518,0;-.3826,3.0803,0;2.1168,4.9473,0;

Duplicates ChEBI185322_s0;ChEBI185890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185322_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185322_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185322_s0.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	MCDSHLATEYMKDN-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	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.4786
PSA	107.22
MR	96.1031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.2055
PM7_Total_Energy_ev	-4525.74228
PM7_Electronic_Energy_ev	-35979.94785
PM7_Dipole_Debye	2.53638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	358.67
PM7_COSMO_Volue_cubic_ang	423.65
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.9095995700384703
OPENEYE_Name	(2~{S})-8-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(c(c2c1C(=O)CC(O2)c3ccc(cc3)O)CC(C(C)(C)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(O)(C)C)O)c(cc2)O
InChI	1/C20H22O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21-22,24-25H,9-10H2,1-2H3
InChI_3D	1S/C20H22O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21-22,24-25H,9-10H2,1-2H3/t17-,18+/m0/s1
AuxInfo	1/0/N:16,17,2,3,5,6,1,4,18,14,8,11,7,9,12,13,15,19,10,20,23,24,21,25,26,22/E:(1,2)(3,4)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s13;s8s14;;;s9;s18;s16s17s19;d13;s10s15;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;s24;s25;s26;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;-.1327,3.5134,0;1.8669,4.5142,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;.3676,2.5136,0;1.3676,2.514,0;1.3673,3.514,0;4.5388,5.1521,0;-1.2998,1.2518,0;-.3826,3.0803,0;2.1168,4.9473,0;
Duplicates	ChEBI185322_s0;ChEBI185890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185322_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185322_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185322_s0.sdf