CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50207 (14356)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey LPEPZZAVFJPLNZ-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 1.76

logP 4.0186

PSA 86.99

MR 95.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.79505

PM7_Total_Energy_ev -4203.17969

PM7_Electronic_Energy_ev -32521.20641

PM7_Dipole_Debye 3.11793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 344.36

PM7_COSMO_Volue_cubic_ang 405.51

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.8166084482961913

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)O

Canonical_SMILES CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C

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

InChI_3D 1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,14,1,2,3,4,20,5,16,15,7,10,8,12,11,13,17,6,9,23,25,24,21,22/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;s15;s15;s8s14;d13;s9s17;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC: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;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI50207

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50207.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	LPEPZZAVFJPLNZ-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	1.76
logP	4.0186
PSA	86.99
MR	95.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.79505
PM7_Total_Energy_ev	-4203.17969
PM7_Electronic_Energy_ev	-32521.20641
PM7_Dipole_Debye	3.11793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	344.36
PM7_COSMO_Volue_cubic_ang	405.51
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.8166084482961913
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)O
Canonical_SMILES	CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C
InChI	1/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,14,1,2,3,4,20,5,16,15,7,10,8,12,11,13,17,6,9,23,25,24,21,22/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;s15;s15;s8s14;d13;s9s17;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC: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;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI50207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50207.sdf