CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191792 (105545)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey KSSYIBXTLHIBBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.9443

PSA 35.53

MR 96.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.60022

PM7_Total_Energy_ev -3692.66253

PM7_Electronic_Energy_ev -26777.69226

PM7_Dipole_Debye 3.47155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 380.75

PM7_COSMO_Volue_cubic_ang 426.94

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.686405889007979

OPENEYE_Name methyl (~{E})-3-[4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC)OCC=C(C)CCC=C(C)C

Canonical_SMILES COC(=O)/C=C/c1ccc(cc1)OC/C=C(/CCC=C(C)C)C

InChI 1/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3

InChI_3D 1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+

AuxInfo 1/0/N:14,15,16,17,18,9,20,1,2,7,3,4,8,10,19,11,12,5,6,13,21,23,22/E:(1,2)(8,9)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;;d9;w10;s8;s11;s11;s12;;s9;s10;s12s18;d13;s6s19;s13s17;s1;s2;s3;s4;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,7.2604,0;-1.7321,4.7604,0;.866,8.2604,0;-1.7321,5.7604,0;.866,-2.5,0;1.732,8.7604,0;0,8.7604,0;-2.5981,6.2604,0;0,-4,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;1.7321,-3,0;0,3.7604,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.299,7.0104,0;-2.1651,4.5104,0;1.982,8.3274,0;1.482,9.1934,0;2.1651,9.0104,0;.25,9.1934,0;-.25,8.3274,0;-.433,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;-.5,-4,0;.5,-4,0;0,-4.5,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.116,6.6934,0;-.616,5.8274,0;

Duplicates ChEBI191792

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191792.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	KSSYIBXTLHIBBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.9443
PSA	35.53
MR	96.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.60022
PM7_Total_Energy_ev	-3692.66253
PM7_Electronic_Energy_ev	-26777.69226
PM7_Dipole_Debye	3.47155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	380.75
PM7_COSMO_Volue_cubic_ang	426.94
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.686405889007979
OPENEYE_Name	methyl (~{E})-3-[4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC)OCC=C(C)CCC=C(C)C
Canonical_SMILES	COC(=O)/C=C/c1ccc(cc1)OC/C=C(/CCC=C(C)C)C
InChI	1/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3
InChI_3D	1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+
AuxInfo	1/0/N:14,15,16,17,18,9,20,1,2,7,3,4,8,10,19,11,12,5,6,13,21,23,22/E:(1,2)(8,9)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;;d9;w10;s8;s11;s11;s12;;s9;s10;s12s18;d13;s6s19;s13s17;s1;s2;s3;s4;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,7.2604,0;-1.7321,4.7604,0;.866,8.2604,0;-1.7321,5.7604,0;.866,-2.5,0;1.732,8.7604,0;0,8.7604,0;-2.5981,6.2604,0;0,-4,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;1.7321,-3,0;0,3.7604,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.299,7.0104,0;-2.1651,4.5104,0;1.982,8.3274,0;1.482,9.1934,0;2.1651,9.0104,0;.25,9.1934,0;-.25,8.3274,0;-.433,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;-.5,-4,0;.5,-4,0;0,-4.5,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.116,6.6934,0;-.616,5.8274,0;
Duplicates	ChEBI191792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191792.sdf