CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187324 (101754)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey BLZGPHNVMRXDCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.2082

PSA 77.76

MR 96.0375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.77664

PM7_Total_Energy_ev -3907.16928

PM7_Electronic_Energy_ev -27810.88586

PM7_Dipole_Debye 2.7073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 366.67

PM7_COSMO_Volue_cubic_ang 402.64

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.8060012134485617

OPENEYE_Name (~{E})-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2cc(c(cc2O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1O)O)C

InChI 1/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3

InChI_3D 1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+

AuxInfo 1/0/N:18,19,15,1,2,13,20,3,4,14,5,6,17,7,9,10,8,16,12,11,22,21,24,23/E:(1,2)(4,5)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;s7;w13;;s8s14;d15;s17;s17;s9s15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,-2.4975,0;-2.5997,-4.5026,0;;-1.7321,-3,0;-3.4672,-3.0001,0;0,2.0104,0;-1.7291,-4,0;-3.4731,-4.0052,0;0,-1,0;-.866,-1.5,0;-5.1963,-1.995,0;-.866,-2.5,0;-6.0638,-2.4924,0;-6.9283,-1.9899,0;-6.0667,-3.4924,0;-4.3317,-2.4975,0;0,-3,0;0,3.0104,0;-.8624,-4.4988,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-1.9975,0;-2.5982,-5.0026,0;.433,-1.25,0;-1.299,-1.25,0;-5.1948,-1.495,0;-6.677,-1.5576,0;-7.1796,-2.4221,0;-7.3606,-1.7386,0;-6.5667,-3.4909,0;-5.5667,-3.4939,0;-6.0682,-3.9924,0;-4.0804,-2.0652,0;-4.583,-2.9298,0;-.433,3.2604,0;-.8617,-4.9988,0;-4.7721,-4.2552,0;

Duplicates ChEBI187324

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187324.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	BLZGPHNVMRXDCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.2082
PSA	77.76
MR	96.0375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.77664
PM7_Total_Energy_ev	-3907.16928
PM7_Electronic_Energy_ev	-27810.88586
PM7_Dipole_Debye	2.7073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	366.67
PM7_COSMO_Volue_cubic_ang	402.64
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.8060012134485617
OPENEYE_Name	(~{E})-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(cc2O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1O)O)C
InChI	1/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3
InChI_3D	1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
AuxInfo	1/0/N:18,19,15,1,2,13,20,3,4,14,5,6,17,7,9,10,8,16,12,11,22,21,24,23/E:(1,2)(4,5)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;s7;w13;;s8s14;d15;s17;s17;s9s15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,-2.4975,0;-2.5997,-4.5026,0;;-1.7321,-3,0;-3.4672,-3.0001,0;0,2.0104,0;-1.7291,-4,0;-3.4731,-4.0052,0;0,-1,0;-.866,-1.5,0;-5.1963,-1.995,0;-.866,-2.5,0;-6.0638,-2.4924,0;-6.9283,-1.9899,0;-6.0667,-3.4924,0;-4.3317,-2.4975,0;0,-3,0;0,3.0104,0;-.8624,-4.4988,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-1.9975,0;-2.5982,-5.0026,0;.433,-1.25,0;-1.299,-1.25,0;-5.1948,-1.495,0;-6.677,-1.5576,0;-7.1796,-2.4221,0;-7.3606,-1.7386,0;-6.5667,-3.4909,0;-5.5667,-3.4939,0;-6.0682,-3.9924,0;-4.0804,-2.0652,0;-4.583,-2.9298,0;-.433,3.2604,0;-.8617,-4.9988,0;-4.7721,-4.2552,0;
Duplicates	ChEBI187324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187324.sdf