CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI63_s0 (82)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey JIJYZALGIIQXKE-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 1.31

logP 3.671

PSA 86.99

MR 95.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.3184

PM7_Total_Energy_ev -4202.87353

PM7_Electronic_Energy_ev -32054.17139

PM7_Dipole_Debye 2.65645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 351.2

PM7_COSMO_Volue_cubic_ang 405.77

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.6445925025734875

OPENEYE_Name (3~{S})-3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(c2c1C(=O)C(CO2)c3ccc(cc3O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc2c1OC[C@@H](C2=O)c1ccc(cc1O)O)C

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

InChI_3D 1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:18,19,14,4,20,2,1,3,5,16,15,10,7,8,6,17,11,12,13,9,23,24,25,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;d6s8;s4d5;s3d8;s5d7;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:.868,-.4978,0;5.5433,1.2413,0;;6.5285,1.4128,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;5.8423,-.4768,0;2.6026,-.5032,0;-.1324,2.5134,0;-.6327,3.3793,0;3.4774,1.0034,0;3.4761,-.0036,0;-.133,4.2455,0;-1.6327,3.3789,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;-1.5182,1.8762,0;5.501,-1.4168,0;.8677,-.9978,0;5.2222,1.6246,0;-.4327,-.2506,0;6.6992,1.8828,0;7.1538,-.6776,0;-.3822,2.0803,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.3001,3.9957,0;-.5661,4.4953,0;.1169,4.6786,0;-1.6328,3.8789,0;-1.6325,2.8789,0;-2.1327,3.3788,0;.8675,3.0138,0;1.3676,2.514,0;8.4807,.4426,0;-1.9504,1.6249,0;5.0086,-1.504,0;

Duplicates ChEBI63_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI63_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI63_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI63_s0.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	JIJYZALGIIQXKE-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	1.31
logP	3.671
PSA	86.99
MR	95.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.3184
PM7_Total_Energy_ev	-4202.87353
PM7_Electronic_Energy_ev	-32054.17139
PM7_Dipole_Debye	2.65645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	351.2
PM7_COSMO_Volue_cubic_ang	405.77
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.6445925025734875
OPENEYE_Name	(3~{S})-3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(c2c1C(=O)C(CO2)c3ccc(cc3O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc2c1OC[C@@H](C2=O)c1ccc(cc1O)O)C
InChI	1/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:18,19,14,4,20,2,1,3,5,16,15,10,7,8,6,17,11,12,13,9,23,24,25,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;d6s8;s4d5;s3d8;s5d7;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:.868,-.4978,0;5.5433,1.2413,0;;6.5285,1.4128,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;5.8423,-.4768,0;2.6026,-.5032,0;-.1324,2.5134,0;-.6327,3.3793,0;3.4774,1.0034,0;3.4761,-.0036,0;-.133,4.2455,0;-1.6327,3.3789,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;-1.5182,1.8762,0;5.501,-1.4168,0;.8677,-.9978,0;5.2222,1.6246,0;-.4327,-.2506,0;6.6992,1.8828,0;7.1538,-.6776,0;-.3822,2.0803,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.3001,3.9957,0;-.5661,4.4953,0;.1169,4.6786,0;-1.6328,3.8789,0;-1.6325,2.8789,0;-2.1327,3.3788,0;.8675,3.0138,0;1.3676,2.514,0;8.4807,.4426,0;-1.9504,1.6249,0;5.0086,-1.504,0;
Duplicates	ChEBI63_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI63_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI63_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI63_s0.sdf