CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6451 (2842)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey ITDOFWOJEDZPCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.6797

PSA 47.92

MR 94.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.90398

PM7_Total_Energy_ev -3933.21776

PM7_Electronic_Energy_ev -29865.58828

PM7_Dipole_Debye 3.2066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 365.19

PM7_COSMO_Volue_cubic_ang 398.55

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.175

PM7_Electronigativity_ev 4.175

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.0980530813673566

OPENEYE_Name 2-methoxy-4-[(2~{S},3~{S})-7-methoxy-3-methyl-5-[(~{E})-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol

SMILES c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)C=CC)C)OC)O

Canonical_SMILES C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O

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

InChI_3D 1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1

AuxInfo 1/0/N:17,18,20,19,14,13,1,2,3,4,5,15,6,7,8,10,12,11,16,9,22,24,23,21/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;d4s9;s5d10;s6;w13;s8;s7s15;s14;s15;;;s9s16;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;0,1.0058,0;3.8212,2.155,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5188,2.5134,0;.868,1.5138,0;4.5652,2.831,0;-1.5143,-.8772,0;-2.381,-.3784,0;2.6938,-.3125,0;3.2858,.5023,0;-2.3825,.6216,0;1.9819,-1.9112,0;1.734,3.0138,0;5.1026,4.4775,0;2.6938,1.3169,0;6.2649,3.1793,0;.868,2.5138,0;4.3586,3.8094,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;-.4337,1.2545,0;3.3455,2.3088,0;-1.5136,-1.3772,0;-2.8137,-.6291,0;3.1268,-.5625,0;3.6574,.1677,0;-2.8825,.6208,0;-1.8825,.6223,0;-2.3832,1.1216,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;6.7397,3.0228,0;

Duplicates ChEBI6451

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6451.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	ITDOFWOJEDZPCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.6797
PSA	47.92
MR	94.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.90398
PM7_Total_Energy_ev	-3933.21776
PM7_Electronic_Energy_ev	-29865.58828
PM7_Dipole_Debye	3.2066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	365.19
PM7_COSMO_Volue_cubic_ang	398.55
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.175
PM7_Electronigativity_ev	4.175
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.0980530813673566
OPENEYE_Name	2-methoxy-4-[(2~{S},3~{S})-7-methoxy-3-methyl-5-[(~{E})-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)C=CC)C)OC)O
Canonical_SMILES	C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O
InChI	1/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3
InChI_3D	1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1
AuxInfo	1/0/N:17,18,20,19,14,13,1,2,3,4,5,15,6,7,8,10,12,11,16,9,22,24,23,21/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;d4s9;s5d10;s6;w13;s8;s7s15;s14;s15;;;s9s16;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;0,1.0058,0;3.8212,2.155,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5188,2.5134,0;.868,1.5138,0;4.5652,2.831,0;-1.5143,-.8772,0;-2.381,-.3784,0;2.6938,-.3125,0;3.2858,.5023,0;-2.3825,.6216,0;1.9819,-1.9112,0;1.734,3.0138,0;5.1026,4.4775,0;2.6938,1.3169,0;6.2649,3.1793,0;.868,2.5138,0;4.3586,3.8094,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;-.4337,1.2545,0;3.3455,2.3088,0;-1.5136,-1.3772,0;-2.8137,-.6291,0;3.1268,-.5625,0;3.6574,.1677,0;-2.8825,.6208,0;-1.8825,.6223,0;-2.3832,1.1216,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;6.7397,3.0228,0;
Duplicates	ChEBI6451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6451.sdf