CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182782_s0 (97755)

Formula C₂₁H₂₈O₆

MW 376.45

InChIKey LKOARHYUMOKAPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.1538

PSA 71.06

MR 103.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.87428

PM7_Total_Energy_ev -4728.45237

PM7_Electronic_Energy_ev -39897.96836

PM7_Dipole_Debye 3.32545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 399.33

PM7_COSMO_Volue_cubic_ang 489.81

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.2483320483961733

OPENEYE_Name [(1~{S})-1-(3,4-dimethoxyphenyl)propyl] (~{Z})-2-[[(~{E})-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

SMILES c1cc(c(cc1C(CC)OC(=O)C(=CC)COC(=O)C(=CC)C)OC)OC

Canonical_SMILES CC[C@@H](c1ccc(c(c1)OC)OC)OC(=O)/C(=CC)/COC(=O)/C(=C/C)/C

InChI 1/C21H28O6/c1-7-14(4)20(22)26-13-15(8-2)21(23)27-17(9-3)16-10-11-18(24-5)19(12-16)25-6/h7-8,10-12,17H,9,13H2,1-6H3

InChI_3D 1S/C21H28O6/c1-7-14(4)20(22)26-13-15(8-2)21(23)27-17(9-3)16-10-11-18(24-5)19(12-16)25-6/h7-8,10-12,17H,9,13H2,1-6H3/b14-7+,15-8-/t17-/m0/s1

AuxInfo 1/0/N:13,14,16,15,17,18,7,8,20,1,2,3,19,9,10,4,21,5,6,11,12,22,23,24,25,26,27/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;w8;s9;s10;s7;s8;s9;;;;s10;s16;s4s20;d11;d12;s5s17;s6s18;s11s19;s12s21;s1;s2;s3;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.458,-4.7427,0;4.3287,-1.5075,0;5.9592,-3.8759,0;3.4619,-2.0063,0;4.9592,-3.8745,0;2.5966,-1.505,0;5.9567,-5.608,0;4.3301,-.5075,0;6.4605,-3.0106,0;.7303,-1.7344,0;-2.3886,3.3732,0;.866,3.5104,0;3.4605,-3.0063,0;1.2315,-.8691,0;1.7328,-.0038,0;4.458,-4.7398,0;1.7299,-2.0038,0;-2.3856,2.3732,0;0,3.0104,0;4.4605,-3.0077,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.958,-4.7434,0;4.7613,-1.7582,0;5.5241,-5.3573,0;6.3894,-5.8586,0;5.7061,-6.0406,0;4.8301,-.5082,0;3.8301,-.5068,0;4.3309,-.0075,0;6.0278,-2.76,0;6.8931,-3.2612,0;6.7111,-2.578,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.4598,-3.5063,0;2.9605,-3.0055,0;.7989,-.6184,0;1.6642,-1.1197,0;1.9834,.4289,0;

Duplicates ChEBI182782_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182782_s0.sdf

Formula	C₂₁H₂₈O₆
MW	376.45
InChIKey	LKOARHYUMOKAPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.1538
PSA	71.06
MR	103.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.87428
PM7_Total_Energy_ev	-4728.45237
PM7_Electronic_Energy_ev	-39897.96836
PM7_Dipole_Debye	3.32545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	399.33
PM7_COSMO_Volue_cubic_ang	489.81
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.2483320483961733
OPENEYE_Name	[(1~{S})-1-(3,4-dimethoxyphenyl)propyl] (~{Z})-2-[[(~{E})-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
SMILES	c1cc(c(cc1C(CC)OC(=O)C(=CC)COC(=O)C(=CC)C)OC)OC
Canonical_SMILES	CC[C@@H](c1ccc(c(c1)OC)OC)OC(=O)/C(=CC)/COC(=O)/C(=C/C)/C
InChI	1/C21H28O6/c1-7-14(4)20(22)26-13-15(8-2)21(23)27-17(9-3)16-10-11-18(24-5)19(12-16)25-6/h7-8,10-12,17H,9,13H2,1-6H3
InChI_3D	1S/C21H28O6/c1-7-14(4)20(22)26-13-15(8-2)21(23)27-17(9-3)16-10-11-18(24-5)19(12-16)25-6/h7-8,10-12,17H,9,13H2,1-6H3/b14-7+,15-8-/t17-/m0/s1
AuxInfo	1/0/N:13,14,16,15,17,18,7,8,20,1,2,3,19,9,10,4,21,5,6,11,12,22,23,24,25,26,27/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;w8;s9;s10;s7;s8;s9;;;;s10;s16;s4s20;d11;d12;s5s17;s6s18;s11s19;s12s21;s1;s2;s3;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.458,-4.7427,0;4.3287,-1.5075,0;5.9592,-3.8759,0;3.4619,-2.0063,0;4.9592,-3.8745,0;2.5966,-1.505,0;5.9567,-5.608,0;4.3301,-.5075,0;6.4605,-3.0106,0;.7303,-1.7344,0;-2.3886,3.3732,0;.866,3.5104,0;3.4605,-3.0063,0;1.2315,-.8691,0;1.7328,-.0038,0;4.458,-4.7398,0;1.7299,-2.0038,0;-2.3856,2.3732,0;0,3.0104,0;4.4605,-3.0077,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.958,-4.7434,0;4.7613,-1.7582,0;5.5241,-5.3573,0;6.3894,-5.8586,0;5.7061,-6.0406,0;4.8301,-.5082,0;3.8301,-.5068,0;4.3309,-.0075,0;6.0278,-2.76,0;6.8931,-3.2612,0;6.7111,-2.578,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.4598,-3.5063,0;2.9605,-3.0055,0;.7989,-.6184,0;1.6642,-1.1197,0;1.9834,.4289,0;
Duplicates	ChEBI182782_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182782_s0.sdf