CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15589 (12530)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey OJYLAHXKWMRDGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.9224

PSA 46.53

MR 54.544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.02506

PM7_Total_Energy_ev -2425.81612

PM7_Electronic_Energy_ev -13595.89981

PM7_Dipole_Debye 2.52815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 238.48

PM7_COSMO_Volue_cubic_ang 242.71

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.17883469850122

OPENEYE_Name 4-(4-hydroxy-3-methoxy-phenyl)butan-2-one

SMILES c1cc(c(cc1CCC(=O)C)OC)O

Canonical_SMILES COc1cc(CCC(=O)C)ccc1O

InChI 1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

InChI_3D 1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,11,10,1,2,3,7,4,5,6,12,13,14/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;

Duplicates DB15589

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15589.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15589.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15589.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	OJYLAHXKWMRDGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.9224
PSA	46.53
MR	54.544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.02506
PM7_Total_Energy_ev	-2425.81612
PM7_Electronic_Energy_ev	-13595.89981
PM7_Dipole_Debye	2.52815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	238.48
PM7_COSMO_Volue_cubic_ang	242.71
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.17883469850122
OPENEYE_Name	4-(4-hydroxy-3-methoxy-phenyl)butan-2-one
SMILES	c1cc(c(cc1CCC(=O)C)OC)O
Canonical_SMILES	COc1cc(CCC(=O)C)ccc1O
InChI	1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
InChI_3D	1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,11,10,1,2,3,7,4,5,6,12,13,14/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;
Duplicates	DB15589
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15589.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15589.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15589.sdf