CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186073_s0 (100635)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey UYDQKAKPHFFLDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.671

PSA 86.99

MR 95.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.71975

PM7_Total_Energy_ev -4203.01985

PM7_Electronic_Energy_ev -31511.60943

PM7_Dipole_Debye 3.50178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 354.85

PM7_COSMO_Volue_cubic_ang 401.15

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.767277669155113

OPENEYE_Name (3~{R})-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(ccc1C2C(=O)c3c(cc(c(c3O)CC=C(C)C)O)OC2)O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@H](CO2)c1ccc(cc1)O)C

InChI 1/C20H20O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9,15,21-23H,8,10H2,1-2H3

InChI_3D 1S/C20H20O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9,15,21-23H,8,10H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,14,1,2,3,4,20,5,16,15,7,10,8,17,11,9,6,12,13,23,24,25,21,22/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s3d4;s5d8;d6s8;s6;;d14;;s7s13s16;s15;s15;s8s14;d13;s9s16;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;-1.7299,-1.5025,0;3.6497,1.4728,0;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;8.338,1.2821,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI186073_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186073_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186073_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186073_s0.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	UYDQKAKPHFFLDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.671
PSA	86.99
MR	95.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.71975
PM7_Total_Energy_ev	-4203.01985
PM7_Electronic_Energy_ev	-31511.60943
PM7_Dipole_Debye	3.50178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	354.85
PM7_COSMO_Volue_cubic_ang	401.15
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.767277669155113
OPENEYE_Name	(3~{R})-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(ccc1C2C(=O)c3c(cc(c(c3O)CC=C(C)C)O)OC2)O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@H](CO2)c1ccc(cc1)O)C
InChI	1/C20H20O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9,15,21-23H,8,10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9,15,21-23H,8,10H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,14,1,2,3,4,20,5,16,15,7,10,8,17,11,9,6,12,13,23,24,25,21,22/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s3d4;s5d8;d6s8;s6;;d14;;s7s13s16;s15;s15;s8s14;d13;s9s16;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;-1.7299,-1.5025,0;3.6497,1.4728,0;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;8.338,1.2821,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI186073_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186073_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186073_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186073_s0.sdf