CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06535_p0 (5906)

Formula C₁₁H₁₅NO₄

MW 225.24

InChIKey NULMGOSOSZBEQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.231

PSA 92.78

MR 58.6744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.45395

PM7_Total_Energy_ev -2921.06396

PM7_Electronic_Energy_ev -17956.6199

PM7_Dipole_Debye 2.23049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 247.61

PM7_COSMO_Volue_cubic_ang 281.41

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.4247699053773366

OPENEYE_Name ethyl (2~{S})-2-amino-3-(3,4-dihydroxyphenyl)propanoate

SMILES c1cc(c(cc1CC(C(=O)OCC)N)O)O

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

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

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/t8-/m0/s1

AuxInfo 1/0/N:8,10,1,2,9,3,4,11,5,6,7,12,14,15,13,16/rA:31cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.333,1.4925,0;1.7328,-.0038,0;4.3316,.4925,0;2.5981,-.505,0;2.0968,-1.3703,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.833,1.4917,0;3.833,1.4932,0;4.3338,1.9925,0;1.9834,.4289,0;1.4822,-.4364,0;3.8316,.4932,0;4.8316,.4918,0;2.8487,-.0724,0;2.3462,-1.8037,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB06535_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p0.sdf

Formula	C₁₁H₁₅NO₄
MW	225.24
InChIKey	NULMGOSOSZBEQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.231
PSA	92.78
MR	58.6744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.45395
PM7_Total_Energy_ev	-2921.06396
PM7_Electronic_Energy_ev	-17956.6199
PM7_Dipole_Debye	2.23049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	247.61
PM7_COSMO_Volue_cubic_ang	281.41
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.4247699053773366
OPENEYE_Name	ethyl (2~{S})-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILES	c1cc(c(cc1CC(C(=O)OCC)N)O)O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(c(c1)O)O)N
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
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/t8-/m0/s1
AuxInfo	1/0/N:8,10,1,2,9,3,4,11,5,6,7,12,14,15,13,16/rA:31cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.333,1.4925,0;1.7328,-.0038,0;4.3316,.4925,0;2.5981,-.505,0;2.0968,-1.3703,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.833,1.4917,0;3.833,1.4932,0;4.3338,1.9925,0;1.9834,.4289,0;1.4822,-.4364,0;3.8316,.4932,0;4.8316,.4918,0;2.8487,-.0724,0;2.3462,-1.8037,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB06535_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06535_p0.sdf