CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09496_s0 (9007)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey YBGZDTIWKVFICR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.43

logP 4.468

PSA 35.53

MR 87.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.16838

PM7_Total_Energy_ev -3447.86973

PM7_Electronic_Energy_ev -24043.28388

PM7_Dipole_Debye 3.46939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 364.52

PM7_COSMO_Volue_cubic_ang 390.55

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 2.75364730878187

OPENEYE_Name [(2~{R})-2-ethylhexyl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC(CC)CCCC)OC

Canonical_SMILES CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC

InChI 1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3

InChI_3D 1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+/t15-/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,15,16,1,2,7,3,4,8,17,18,5,6,9,19,20,21/E:(8,9)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s10;s11;s13;s15;;s14s16s17;d9;s6s12;s9s17;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/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,-2.5,0;1.7321,-9,0;3.7321,-5,0;-.866,3.5104,0;1.7321,-8,0;2.7321,-5,0;1.7321,-7,0;1.7321,-6,0;1.7321,-4,0;1.7321,-5,0;0,-3,0;0,3.0104,0;1.7321,-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;1.2321,-9,0;2.2321,-9,0;1.7321,-9.5,0;3.7321,-4.5,0;3.7321,-5.5,0;4.2321,-5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.2321,-8,0;1.2321,-8,0;2.7321,-5.5,0;2.7321,-4.5,0;2.2321,-7,0;1.2321,-7,0;1.2321,-6,0;2.2321,-6,0;1.2321,-4,0;2.2321,-4,0;1.2321,-5,0;

Duplicates DB09496_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09496_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09496_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09496_s0.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	YBGZDTIWKVFICR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.43
logP	4.468
PSA	35.53
MR	87.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.16838
PM7_Total_Energy_ev	-3447.86973
PM7_Electronic_Energy_ev	-24043.28388
PM7_Dipole_Debye	3.46939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	364.52
PM7_COSMO_Volue_cubic_ang	390.55
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	2.75364730878187
OPENEYE_Name	[(2~{R})-2-ethylhexyl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC(CC)CCCC)OC
Canonical_SMILES	CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC
InChI	1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3
InChI_3D	1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+/t15-/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,15,16,1,2,7,3,4,8,17,18,5,6,9,19,20,21/E:(8,9)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s10;s11;s13;s15;;s14s16s17;d9;s6s12;s9s17;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/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,-2.5,0;1.7321,-9,0;3.7321,-5,0;-.866,3.5104,0;1.7321,-8,0;2.7321,-5,0;1.7321,-7,0;1.7321,-6,0;1.7321,-4,0;1.7321,-5,0;0,-3,0;0,3.0104,0;1.7321,-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;1.2321,-9,0;2.2321,-9,0;1.7321,-9.5,0;3.7321,-4.5,0;3.7321,-5.5,0;4.2321,-5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.2321,-8,0;1.2321,-8,0;2.7321,-5.5,0;2.7321,-4.5,0;2.2321,-7,0;1.2321,-7,0;1.2321,-6,0;2.2321,-6,0;1.2321,-4,0;2.2321,-4,0;1.2321,-5,0;
Duplicates	DB09496_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09496_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09496_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09496_s0.sdf