CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06535_p7 (5907)

Formula C₁₁H₁₆NO₄

MW 226.25

InChIKey NULMGOSOSZBEQL-IDOUUEABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.1861

PSA 94.4

MR 59.9321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.92311

PM7_Total_Energy_ev -2927.76428

PM7_Electronic_Energy_ev -18313.79618

PM7_Dipole_Debye 14.55117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.65

PM7_LUMO_Energy_ev -4.264

PM7_COSMO_Area_square_ang 248.4

PM7_COSMO_Volue_cubic_ang 280.95

PM7_Electron_Affinity_ev 4.264

PM7_Ionization_Energy_ev 11.65

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 8.572143108583807

OPENEYE_Name [(1~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-ethoxy-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1CC(C(=O)OCC)[NH3+])O)O

Canonical_SMILES CCOC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+]

InChI 1/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/p+1/fC11H16NO4/h12H/q+1

InChI_3D 1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:8,10,1,2,9,3,4,11,5,6,7,12,14,15,13,16/F:m/rA:32cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8;s7s9;s11;d7;s5;s6;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.6031,2.9576,0;1.7328,-.0038,0;3.1019,2.0923,0;2.5981,-.505,0;3.4634,-1.0063,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1705,3.2083,0;4.0358,2.707,0;3.8538,3.3903,0;1.9834,.4289,0;1.4822,-.4364,0;3.5345,1.8417,0;2.6692,2.343,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates DB06535_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p7.sdf

Formula	C₁₁H₁₆NO₄
MW	226.25
InChIKey	NULMGOSOSZBEQL-IDOUUEABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.1861
PSA	94.4
MR	59.9321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.92311
PM7_Total_Energy_ev	-2927.76428
PM7_Electronic_Energy_ev	-18313.79618
PM7_Dipole_Debye	14.55117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.65
PM7_LUMO_Energy_ev	-4.264
PM7_COSMO_Area_square_ang	248.4
PM7_COSMO_Volue_cubic_ang	280.95
PM7_Electron_Affinity_ev	4.264
PM7_Ionization_Energy_ev	11.65
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	8.572143108583807
OPENEYE_Name	[(1~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-ethoxy-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1CC(C(=O)OCC)[NH3+])O)O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+]
InChI	1/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/p+1/fC11H16NO4/h12H/q+1
InChI_3D	1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:8,10,1,2,9,3,4,11,5,6,7,12,14,15,13,16/F:m/rA:32cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8;s7s9;s11;d7;s5;s6;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.6031,2.9576,0;1.7328,-.0038,0;3.1019,2.0923,0;2.5981,-.505,0;3.4634,-1.0063,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1705,3.2083,0;4.0358,2.707,0;3.8538,3.3903,0;1.9834,.4289,0;1.4822,-.4364,0;3.5345,1.8417,0;2.6692,2.343,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	DB06535_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p7.sdf