CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34955 (11380)

Formula C₂₂H₂₀O₆

MW 380.4

InChIKey PXKHQWSDWIEGLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.5861

PSA 85.22

MR 105.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.58364

PM7_Total_Energy_ev -4741.07555

PM7_Electronic_Energy_ev -37315.33999

PM7_Dipole_Debye 2.34087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 392.59

PM7_COSMO_Volue_cubic_ang 445.54

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.4980086206896552

OPENEYE_Name 4-[bis(4-hydroxy-3-methoxy-phenyl)methylene]-2-methoxy-cyclohexa-2,5-dien-1-one

SMILES c1cc(c(cc1C(=C2C=CC(=O)C(=C2)OC)c3ccc(c(c3)OC)O)OC)O

Canonical_SMILES COC1=CC(=C(c2ccc(c(c2)OC)O)c2ccc(c(c2)OC)O)C=CC1=O

InChI 1/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3

InChI_3D 1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,13,3,4,14,5,6,15,7,8,17,9,10,18,11,12,16,19,24,25,23,26,27,28/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(23,24)(26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;d13;;d15;s13s15;s14s16;s7s8d17;;;;d18;s9;s10;s11s20;s12s21;s16s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;3.2514,1.1191,0;-.8675,.4975,0;4.116,1.6216,0;.8675,1.5027,0;4.1191,-.3836,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;4.9866,1.119,0;0,2.0104,0;4.9925,.1139,0;3.246,-2.6285,0;3.2446,-3.6337,0;1.511,-2.6259,0;1.5096,-3.6311,0;2.3792,-2.1297,0;2.3763,-4.1401,0;2.3818,-.3797,0;.866,3.5104,0;6.7245,.1139,0;.6369,-5.1273,0;2.3749,-5.1401,0;-1.735,2.0001,0;5.8511,1.6216,0;0,3.0104,0;5.8585,-.3861,0;.6413,-4.1273,0;0,-.5,0;2.8184,1.3691,0;-1.3001,.2469,0;4.1153,2.1216,0;1.3012,1.7514,0;4.1176,-.8836,0;3.679,-2.3785,0;3.6779,-3.883,0;1.0787,-2.3747,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4745,.5469,0;6.9745,-.3191,0;7.1575,.3639,0;1.1369,-5.1295,0;.1369,-5.1251,0;.6347,-5.6273,0;-2.1673,1.7489,0;5.8496,2.1216,0;

Duplicates ChEBI34955

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34955.sdf

Formula	C₂₂H₂₀O₆
MW	380.4
InChIKey	PXKHQWSDWIEGLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.5861
PSA	85.22
MR	105.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.58364
PM7_Total_Energy_ev	-4741.07555
PM7_Electronic_Energy_ev	-37315.33999
PM7_Dipole_Debye	2.34087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	392.59
PM7_COSMO_Volue_cubic_ang	445.54
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.4980086206896552
OPENEYE_Name	4-[bis(4-hydroxy-3-methoxy-phenyl)methylene]-2-methoxy-cyclohexa-2,5-dien-1-one
SMILES	c1cc(c(cc1C(=C2C=CC(=O)C(=C2)OC)c3ccc(c(c3)OC)O)OC)O
Canonical_SMILES	COC1=CC(=C(c2ccc(c(c2)OC)O)c2ccc(c(c2)OC)O)C=CC1=O
InChI	1/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3
InChI_3D	1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,13,3,4,14,5,6,15,7,8,17,9,10,18,11,12,16,19,24,25,23,26,27,28/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(23,24)(26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;d13;;d15;s13s15;s14s16;s7s8d17;;;;d18;s9;s10;s11s20;s12s21;s16s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;3.2514,1.1191,0;-.8675,.4975,0;4.116,1.6216,0;.8675,1.5027,0;4.1191,-.3836,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;4.9866,1.119,0;0,2.0104,0;4.9925,.1139,0;3.246,-2.6285,0;3.2446,-3.6337,0;1.511,-2.6259,0;1.5096,-3.6311,0;2.3792,-2.1297,0;2.3763,-4.1401,0;2.3818,-.3797,0;.866,3.5104,0;6.7245,.1139,0;.6369,-5.1273,0;2.3749,-5.1401,0;-1.735,2.0001,0;5.8511,1.6216,0;0,3.0104,0;5.8585,-.3861,0;.6413,-4.1273,0;0,-.5,0;2.8184,1.3691,0;-1.3001,.2469,0;4.1153,2.1216,0;1.3012,1.7514,0;4.1176,-.8836,0;3.679,-2.3785,0;3.6779,-3.883,0;1.0787,-2.3747,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4745,.5469,0;6.9745,-.3191,0;7.1575,.3639,0;1.1369,-5.1295,0;.1369,-5.1251,0;.6347,-5.6273,0;-2.1673,1.7489,0;5.8496,2.1216,0;
Duplicates	ChEBI34955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34955.sdf