CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4401 (1742)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey VDYACOATPFOZIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.7655

PSA 53.99

MR 98.834

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.81034

PM7_Total_Energy_ev -4377.17013

PM7_Electronic_Energy_ev -35374.65763

PM7_Dipole_Debye 4.42553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 376.22

PM7_COSMO_Volue_cubic_ang 433.52

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.844434725260584

OPENEYE_Name (2~{S},3~{R},3~{a}~{R})-5-allyl-2-(3,4-dimethoxyphenyl)-3~{a}-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one

SMILES c1cc(c(cc1C2C(C3(C=C(C(=O)C=C3O2)CC=C)OC)C)OC)OC

Canonical_SMILES C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC

InChI 1/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3

InChI_3D 1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1

AuxInfo 1/0/N:12,17,18,19,20,13,21,1,2,3,7,8,15,4,9,11,5,6,10,14,16,22,24,25,26,23/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s9;;d12;s4;s14;s8s10s15;s15;;;;s9s13;d11;s10s14;s5s18;s6s19;s16s20;s1;s2;s3;s7;s8;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:4.9804,.8639,0;5.7265,1.5299,0;3.8212,2.155,0;4.0289,1.1715,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;.868,-.4978,0;;1.736,1.0058,0;0,1.0058,0;-2.5974,-.5038,0;-1.7306,-1.0025,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;4.2093,-1.1876,0;7.7741,3.3656,0;5.1026,4.4775,0;2.018,-2.7367,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;6.8244,3.6788,0;4.3586,3.8094,0;1.9154,-1.742,0;5.0837,.3747,0;6.2016,1.374,0;3.3455,2.3088,0;.868,2.0138,0;.8677,-.9978,0;-2.5981,-.0038,0;-3.03,-.7544,0;-1.7299,-1.5025,0;3.6574,.1677,0;2.4904,-.7693,0;4.4593,-.7546,0;4.6423,-1.4376,0;3.9593,-1.6206,0;7.6175,2.8908,0;7.9306,3.8405,0;8.2489,3.2091,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;2.5153,-2.6854,0;1.5206,-2.788,0;2.0692,-3.2341,0;-.6147,-.9339,0;-1.1159,-.0686,0;

Duplicates ChEBI4401;ChEBI6097

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4401.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	VDYACOATPFOZIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.7655
PSA	53.99
MR	98.834
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.81034
PM7_Total_Energy_ev	-4377.17013
PM7_Electronic_Energy_ev	-35374.65763
PM7_Dipole_Debye	4.42553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	376.22
PM7_COSMO_Volue_cubic_ang	433.52
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.844434725260584
OPENEYE_Name	(2~{S},3~{R},3~{a}~{R})-5-allyl-2-(3,4-dimethoxyphenyl)-3~{a}-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
SMILES	c1cc(c(cc1C2C(C3(C=C(C(=O)C=C3O2)CC=C)OC)C)OC)OC
Canonical_SMILES	C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC
InChI	1/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3
InChI_3D	1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1
AuxInfo	1/0/N:12,17,18,19,20,13,21,1,2,3,7,8,15,4,9,11,5,6,10,14,16,22,24,25,26,23/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s9;;d12;s4;s14;s8s10s15;s15;;;;s9s13;d11;s10s14;s5s18;s6s19;s16s20;s1;s2;s3;s7;s8;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:4.9804,.8639,0;5.7265,1.5299,0;3.8212,2.155,0;4.0289,1.1715,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;.868,-.4978,0;;1.736,1.0058,0;0,1.0058,0;-2.5974,-.5038,0;-1.7306,-1.0025,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;4.2093,-1.1876,0;7.7741,3.3656,0;5.1026,4.4775,0;2.018,-2.7367,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;6.8244,3.6788,0;4.3586,3.8094,0;1.9154,-1.742,0;5.0837,.3747,0;6.2016,1.374,0;3.3455,2.3088,0;.868,2.0138,0;.8677,-.9978,0;-2.5981,-.0038,0;-3.03,-.7544,0;-1.7299,-1.5025,0;3.6574,.1677,0;2.4904,-.7693,0;4.4593,-.7546,0;4.6423,-1.4376,0;3.9593,-1.6206,0;7.6175,2.8908,0;7.9306,3.8405,0;8.2489,3.2091,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;2.5153,-2.6854,0;1.5206,-2.788,0;2.0692,-3.2341,0;-.6147,-.9339,0;-1.1159,-.0686,0;
Duplicates	ChEBI4401;ChEBI6097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4401.sdf