CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04634 (4948)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey TYRGLVWXHJRKMT-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.7768

PSA 75.63

MR 56.8835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.1625

PM7_Total_Energy_ev -2894.48807

PM7_Electronic_Energy_ev -16497.58363

PM7_Dipole_Debye 1.02066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 259.17

PM7_COSMO_Volue_cubic_ang 265.01

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.656714507450331

OPENEYE_Name (2~{S})-2-(benzyloxycarbonylamino)propanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)O)C

Canonical_SMILES C[C@@H](C(=O)O)NC(=O)OCc1ccccc1

InChI 1/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/f/h12-13H

InChI_3D 1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,11,6,7,8,12,13,15,14,16/E:(3,4)(5,6)(13,14)/F:9,1,2,3,4,5,10,11,6,7,8,12,15,13,14,16/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s9;s8s11;d7;d8;s7;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2321,6.8764,0;-.866,4.5104,0;-2.2321,5.1444,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-1.7321,7.7425,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6651,5.3944,0;-1.799,4.8944,0;-2.4821,4.7114,0;-.5,3.0104,0;.5,3.0104,0;-2.1651,6.2604,0;-.433,5.7604,0;-1.4821,8.1755,0;

Duplicates DB04634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04634.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	TYRGLVWXHJRKMT-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.7768
PSA	75.63
MR	56.8835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.1625
PM7_Total_Energy_ev	-2894.48807
PM7_Electronic_Energy_ev	-16497.58363
PM7_Dipole_Debye	1.02066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	259.17
PM7_COSMO_Volue_cubic_ang	265.01
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.656714507450331
OPENEYE_Name	(2~{S})-2-(benzyloxycarbonylamino)propanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)O)C
Canonical_SMILES	C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI	1/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/f/h12-13H
InChI_3D	1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,11,6,7,8,12,13,15,14,16/E:(3,4)(5,6)(13,14)/F:9,1,2,3,4,5,10,11,6,7,8,12,15,13,14,16/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s9;s8s11;d7;d8;s7;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2321,6.8764,0;-.866,4.5104,0;-2.2321,5.1444,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-1.7321,7.7425,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6651,5.3944,0;-1.799,4.8944,0;-2.4821,4.7114,0;-.5,3.0104,0;.5,3.0104,0;-2.1651,6.2604,0;-.433,5.7604,0;-1.4821,8.1755,0;
Duplicates	DB04634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04634.sdf