CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4361 (1714)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey KETPSFSOGFKJJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.239

PSA 58.92

MR 97.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.47146

PM7_Total_Energy_ev -3932.94334

PM7_Electronic_Energy_ev -30290.40138

PM7_Dipole_Debye 0.24188

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 368.14

PM7_COSMO_Volue_cubic_ang 411.86

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 2.3585090817654715

OPENEYE_Name 4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol

SMILES c1c(c(c(cc1CC=C)OC)O)c2cc(cc(c2O)OC)CC=C

Canonical_SMILES C=CCc1cc(OC)c(c(c1)c1cc(CC=C)cc(c1O)OC)O

InChI 1/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3

InChI_3D 1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3

AuxInfo 1/0/N:13,14,17,18,15,16,19,20,1,2,3,4,7,8,5,6,9,10,11,12,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1d3;s2d4;s3;s4;s5d9;s6d10;;;d13;d14;;;s7s15;s8s16;s11;s12;s9s17;s10s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-.8675,.4975,0;-2.3856,3.3784,0;.8675,.4975,0;-4.1206,3.3784,0;-.8675,1.5027,0;-2.3856,2.3732,0;;-3.2531,3.8759,0;.8675,1.5027,0;-4.1206,2.3732,0;0,2.0104,0;-3.2531,1.8655,0;-.866,-2.5,0;-2.3871,6.3759,0;0,-2,0;-3.2531,5.8759,0;2.3886,3.3732,0;-5.8527,2.3783,0;0,-1,0;-3.2531,4.8759,0;0,3.0104,0;-3.2531,.8655,0;2.3856,2.3732,0;-4.9881,1.8758,0;-1.3001,.2469,0;-1.953,3.6291,0;1.3001,.2469,0;-4.5533,3.6291,0;-.866,-3,0;-1.299,-2.25,0;-2.3871,6.8759,0;-1.9541,6.1259,0;.433,-2.25,0;-3.6861,6.1259,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-5.6014,2.8106,0;-6.1039,1.9461,0;-6.2849,2.6296,0;.5,-1,0;-.5,-1,0;-3.7531,4.8759,0;-2.7531,4.8759,0;-.433,3.2604,0;-3.6861,.6155,0;

Duplicates ChEBI4361

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4361.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	KETPSFSOGFKJJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.239
PSA	58.92
MR	97.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.47146
PM7_Total_Energy_ev	-3932.94334
PM7_Electronic_Energy_ev	-30290.40138
PM7_Dipole_Debye	0.24188
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	368.14
PM7_COSMO_Volue_cubic_ang	411.86
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	2.3585090817654715
OPENEYE_Name	4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol
SMILES	c1c(c(c(cc1CC=C)OC)O)c2cc(cc(c2O)OC)CC=C
Canonical_SMILES	C=CCc1cc(OC)c(c(c1)c1cc(CC=C)cc(c1O)OC)O
InChI	1/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3
InChI_3D	1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3
AuxInfo	1/0/N:13,14,17,18,15,16,19,20,1,2,3,4,7,8,5,6,9,10,11,12,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1d3;s2d4;s3;s4;s5d9;s6d10;;;d13;d14;;;s7s15;s8s16;s11;s12;s9s17;s10s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-.8675,.4975,0;-2.3856,3.3784,0;.8675,.4975,0;-4.1206,3.3784,0;-.8675,1.5027,0;-2.3856,2.3732,0;;-3.2531,3.8759,0;.8675,1.5027,0;-4.1206,2.3732,0;0,2.0104,0;-3.2531,1.8655,0;-.866,-2.5,0;-2.3871,6.3759,0;0,-2,0;-3.2531,5.8759,0;2.3886,3.3732,0;-5.8527,2.3783,0;0,-1,0;-3.2531,4.8759,0;0,3.0104,0;-3.2531,.8655,0;2.3856,2.3732,0;-4.9881,1.8758,0;-1.3001,.2469,0;-1.953,3.6291,0;1.3001,.2469,0;-4.5533,3.6291,0;-.866,-3,0;-1.299,-2.25,0;-2.3871,6.8759,0;-1.9541,6.1259,0;.433,-2.25,0;-3.6861,6.1259,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-5.6014,2.8106,0;-6.1039,1.9461,0;-6.2849,2.6296,0;.5,-1,0;-.5,-1,0;-3.7531,4.8759,0;-2.7531,4.8759,0;-.433,3.2604,0;-3.6861,.6155,0;
Duplicates	ChEBI4361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4361.sdf