CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03299 (3577)

Formula C₁₂H₁₃NO₅

MW 251.24

InChIKey GQFHIYFXQQEWME-PKGMMKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 1.1842

PSA 103.7

MR 61.9883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.38226

PM7_Total_Energy_ev -3313.0421

PM7_Electronic_Energy_ev -19873.75764

PM7_Dipole_Debye 2.01408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 275.69

PM7_COSMO_Volue_cubic_ang 293.09

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.730110574439508

OPENEYE_Name 4-[[(~{R})-carboxy(phenyl)methyl]amino]-4-oxo-butanoic acid

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

Canonical_SMILES O=C(N[C@H](c1ccccc1)C(=O)O)CCC(=O)O

InChI 1/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H

InChI_3D 1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,11,6,7,8,12,9,13,14,15,17,16,18/E:(2,3)(4,5)(15,16)(17,18)/F:1,2,3,4,5,10,11,6,7,8,12,9,13,14,17,15,18,16/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s10;s6s9;s7s12;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;.866,8.2604,0;-1,3.7604,0;.866,6.2604,0;.866,7.2604,0;0,3.7604,0;0,4.7604,0;1.7321,4.7604,0;0,8.7604,0;-1.5,2.8944,0;1.7321,8.7604,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,6.2604,0;.366,6.2604,0;.366,7.2604,0;1.366,7.2604,0;.5,3.7604,0;-.433,5.0104,0;1.7321,9.2604,0;-2,4.6264,0;

Duplicates DB03299

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03299.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03299.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03299.sdf

Formula	C₁₂H₁₃NO₅
MW	251.24
InChIKey	GQFHIYFXQQEWME-PKGMMKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	1.1842
PSA	103.7
MR	61.9883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.38226
PM7_Total_Energy_ev	-3313.0421
PM7_Electronic_Energy_ev	-19873.75764
PM7_Dipole_Debye	2.01408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	275.69
PM7_COSMO_Volue_cubic_ang	293.09
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.730110574439508
OPENEYE_Name	4-[[(~{R})-carboxy(phenyl)methyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)C(C(=O)O)NC(=O)CCC(=O)O
Canonical_SMILES	O=C(N[C@H](c1ccccc1)C(=O)O)CCC(=O)O
InChI	1/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H
InChI_3D	1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,11,6,7,8,12,9,13,14,15,17,16,18/E:(2,3)(4,5)(15,16)(17,18)/F:1,2,3,4,5,10,11,6,7,8,12,9,13,14,17,15,18,16/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s10;s6s9;s7s12;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;.866,8.2604,0;-1,3.7604,0;.866,6.2604,0;.866,7.2604,0;0,3.7604,0;0,4.7604,0;1.7321,4.7604,0;0,8.7604,0;-1.5,2.8944,0;1.7321,8.7604,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,6.2604,0;.366,6.2604,0;.366,7.2604,0;1.366,7.2604,0;.5,3.7604,0;-.433,5.0104,0;1.7321,9.2604,0;-2,4.6264,0;
Duplicates	DB03299
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03299.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03299.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03299.sdf