CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3962_t0 (1606)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey VFLDPWHFBUODDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.3699

PSA 93.06

MR 102.803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.11601

PM7_Total_Energy_ev -4619.03529

PM7_Electronic_Energy_ev -32677.0147

PM7_Dipole_Debye 0.96271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 406.12

PM7_COSMO_Volue_cubic_ang 438.02

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.979981651376147

OPENEYE_Name (1~{E},6~{E})-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione

SMILES c1cc(c(cc1C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI 1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3

InChI_3D 1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

AuxInfo 1/0/N:19,20,13,14,1,2,15,16,3,4,5,6,21,7,8,17,18,9,10,11,12,22,23,24,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17s18;d17;d18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4874,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0255,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;.866,3.5104,0;9.5292,-2.5255,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;-1.735,2.0001,0;10.3982,-1.0152,0;0,3.0104,0;8.6632,-2.0255,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.7792,-2.0924,0;9.2792,-2.9585,0;9.9622,-2.7755,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;10.8305,-.7639,0;

Duplicates ChEBI3962_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t0.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	VFLDPWHFBUODDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.3699
PSA	93.06
MR	102.803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.11601
PM7_Total_Energy_ev	-4619.03529
PM7_Electronic_Energy_ev	-32677.0147
PM7_Dipole_Debye	0.96271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	406.12
PM7_COSMO_Volue_cubic_ang	438.02
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.979981651376147
OPENEYE_Name	(1~{E},6~{E})-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione
SMILES	c1cc(c(cc1C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI	1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
InChI_3D	1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
AuxInfo	1/0/N:19,20,13,14,1,2,15,16,3,4,5,6,21,7,8,17,18,9,10,11,12,22,23,24,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17s18;d17;d18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4874,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0255,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;.866,3.5104,0;9.5292,-2.5255,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;-1.735,2.0001,0;10.3982,-1.0152,0;0,3.0104,0;8.6632,-2.0255,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.7792,-2.0924,0;9.2792,-2.9585,0;9.9622,-2.7755,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;10.8305,-.7639,0;
Duplicates	ChEBI3962_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t0.sdf