CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182043 (97338)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey UOUFYEQUUCSLPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.5541

PSA 36.92

MR 98.503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.31256

PM7_Total_Energy_ev -4082.85722

PM7_Electronic_Energy_ev -31779.84785

PM7_Dipole_Debye 2.13763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 371.78

PM7_COSMO_Volue_cubic_ang 434.95

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 1.9739683050068901

OPENEYE_Name 4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole

SMILES c1cc(ccc1CCc2cc3c(c(c2)OC)OCO3)OCC=C(C)C

Canonical_SMILES COc1cc(CCc2ccc(cc2)OCC=C(C)C)cc2c1OCO2

InChI 1/C21H24O4/c1-15(2)10-11-23-18-8-6-16(7-9-18)4-5-17-12-19(22-3)21-20(13-17)24-14-25-21/h6-10,12-13H,4-5,11,14H2,1-3H3

InChI_3D 1S/C21H24O4/c1-15(2)10-11-23-18-8-6-16(7-9-18)4-5-17-12-19(22-3)21-20(13-17)24-14-25-21/h6-10,12-13H,4-5,11,14H2,1-3H3

AuxInfo 1/0/N:16,17,18,19,20,1,2,3,4,13,21,6,5,15,14,7,8,11,12,9,10,24,25,22,23/E:(1,2)(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d9;s3d4;d6s10;;d13;;s14;s14;;s7;s8s19;s13;s9s15;s10s15;s12s18;s11s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.5917,-3.5095,0;-3.4613,-2.0081,0;-3.4615,-4.0133,0;-4.3311,-2.5119,0;.868,-1.5037,0;;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3356,-3.5171,0;.868,.5079,0;-5.1981,-6.0183,0;-6.0635,-6.5195,0;3.2858,-.5036,0;-6.9302,-6.0207,0;-6.0621,-7.5195,0;1.734,2.0079,0;-1.7306,-2.0082,0;-.8653,-1.507,0;-5.1995,-5.0183,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-5.2009,-4.0183,0;-2.1579,-3.7582,0;-3.4612,-1.5081,0;-3.4593,-4.5133,0;-4.7637,-2.2613,0;.8677,-2.0037,0;-.4337,.2487,0;-4.7648,-6.2677,0;3.6573,-.169,0;3.6574,-.8382,0;-6.6808,-5.5874,0;-7.1796,-6.4541,0;-7.3635,-5.7713,0;-6.5621,-7.5202,0;-5.5621,-7.5188,0;-6.0614,-8.0195,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-5.6995,-5.019,0;-4.6995,-5.0176,0;

Duplicates ChEBI182043

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182043.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	UOUFYEQUUCSLPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.5541
PSA	36.92
MR	98.503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.31256
PM7_Total_Energy_ev	-4082.85722
PM7_Electronic_Energy_ev	-31779.84785
PM7_Dipole_Debye	2.13763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	371.78
PM7_COSMO_Volue_cubic_ang	434.95
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	1.9739683050068901
OPENEYE_Name	4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole
SMILES	c1cc(ccc1CCc2cc3c(c(c2)OC)OCO3)OCC=C(C)C
Canonical_SMILES	COc1cc(CCc2ccc(cc2)OCC=C(C)C)cc2c1OCO2
InChI	1/C21H24O4/c1-15(2)10-11-23-18-8-6-16(7-9-18)4-5-17-12-19(22-3)21-20(13-17)24-14-25-21/h6-10,12-13H,4-5,11,14H2,1-3H3
InChI_3D	1S/C21H24O4/c1-15(2)10-11-23-18-8-6-16(7-9-18)4-5-17-12-19(22-3)21-20(13-17)24-14-25-21/h6-10,12-13H,4-5,11,14H2,1-3H3
AuxInfo	1/0/N:16,17,18,19,20,1,2,3,4,13,21,6,5,15,14,7,8,11,12,9,10,24,25,22,23/E:(1,2)(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d9;s3d4;d6s10;;d13;;s14;s14;;s7;s8s19;s13;s9s15;s10s15;s12s18;s11s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.5917,-3.5095,0;-3.4613,-2.0081,0;-3.4615,-4.0133,0;-4.3311,-2.5119,0;.868,-1.5037,0;;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3356,-3.5171,0;.868,.5079,0;-5.1981,-6.0183,0;-6.0635,-6.5195,0;3.2858,-.5036,0;-6.9302,-6.0207,0;-6.0621,-7.5195,0;1.734,2.0079,0;-1.7306,-2.0082,0;-.8653,-1.507,0;-5.1995,-5.0183,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-5.2009,-4.0183,0;-2.1579,-3.7582,0;-3.4612,-1.5081,0;-3.4593,-4.5133,0;-4.7637,-2.2613,0;.8677,-2.0037,0;-.4337,.2487,0;-4.7648,-6.2677,0;3.6573,-.169,0;3.6574,-.8382,0;-6.6808,-5.5874,0;-7.1796,-6.4541,0;-7.3635,-5.7713,0;-6.5621,-7.5202,0;-5.5621,-7.5188,0;-6.0614,-8.0195,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-5.6995,-5.019,0;-4.6995,-5.0176,0;
Duplicates	ChEBI182043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182043.sdf