CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11207 (9069)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey UBNYRXMKIIGMKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

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 3.95

logP 3.2977

PSA 35.53

MR 73.152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.30112

PM7_Total_Energy_ev -2998.12013

PM7_Electronic_Energy_ev -18702.35953

PM7_Dipole_Debye 3.4067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 313.24

PM7_COSMO_Volue_cubic_ang 324.59

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.7551930865509506

OPENEYE_Name isopentyl (~{E})-3-(4-methoxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCCC(C)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)OCCC(C)C

InChI 1/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3

InChI_3D 1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+

AuxInfo 1/0/N:10,11,12,1,2,7,3,4,8,13,14,15,5,6,9,16,17,18/E:(1,2)(4,5)(7,8)/rA:38nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;;s13;s10s11s13;d9;s6s12;s9s14;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/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;2.7321,-6,0;1.7321,-7,0;-.866,3.5104,0;1.7321,-5,0;1.7321,-4,0;1.7321,-6,0;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;2.7321,-5.5,0;2.7321,-6.5,0;3.2321,-6,0;1.2321,-7,0;2.2321,-7,0;1.7321,-7.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.2321,-5,0;1.2321,-5,0;1.2321,-4,0;2.2321,-4,0;1.2321,-6,0;

Duplicates DB11207

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11207.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11207.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11207.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	UBNYRXMKIIGMKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
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	3.95
logP	3.2977
PSA	35.53
MR	73.152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.30112
PM7_Total_Energy_ev	-2998.12013
PM7_Electronic_Energy_ev	-18702.35953
PM7_Dipole_Debye	3.4067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	313.24
PM7_COSMO_Volue_cubic_ang	324.59
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.7551930865509506
OPENEYE_Name	isopentyl (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCCC(C)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)OCCC(C)C
InChI	1/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3
InChI_3D	1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+
AuxInfo	1/0/N:10,11,12,1,2,7,3,4,8,13,14,15,5,6,9,16,17,18/E:(1,2)(4,5)(7,8)/rA:38nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;;s13;s10s11s13;d9;s6s12;s9s14;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/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;2.7321,-6,0;1.7321,-7,0;-.866,3.5104,0;1.7321,-5,0;1.7321,-4,0;1.7321,-6,0;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;2.7321,-5.5,0;2.7321,-6.5,0;3.2321,-6,0;1.2321,-7,0;2.2321,-7,0;1.7321,-7.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.2321,-5,0;1.2321,-5,0;1.2321,-4,0;2.2321,-4,0;1.2321,-6,0;
Duplicates	DB11207
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11207.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11207.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11207.sdf