CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02215 (2467)

Formula C₁₁H₁₅NO₄

MW 225.24

InChIKey LXBURZIESWDWIV-ROUYVKNBNA-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 1

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 0.76

logP 1.8996

PSA 79.54

MR 57.511

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.50209

PM7_Total_Energy_ev -2920.97776

PM7_Electronic_Energy_ev -17820.62883

PM7_Dipole_Debye 4.81408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 258.35

PM7_COSMO_Volue_cubic_ang 279.01

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.898359468096631

OPENEYE_Name (2~{S})-2-(furan-2-carbonylamino)-4-methyl-pentanoic acid

SMILES c1cc(oc1)C(=O)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)c1ccco1)C

InChI 1/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/f/h12,14H

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

AuxInfo 1/1/N:7,8,1,2,3,9,11,10,4,5,6,12,13,14,16,15/E:(1,2)(14,15)/F:7,8,1,2,3,9,11,10,4,5,6,12,13,16,14,15/E:(1,2)/rA:31cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;;s6s9;s7s8s9;s5s10;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.9897,3.5777,0;2.33,5.0621,0;3.7424,5.1341,0;2.402,3.6497,0;1.7319,2.9075,0;3.0722,4.3919,0;2.4741,2.2373,0;3.007,.5893,0;1.1989,4.5555,0;.5008,1.5426,0;.0382,3.27,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9949,4.691,0;2.6651,5.4332,0;1.9589,5.3972,0;3.3713,5.4692,0;4.1135,4.799,0;4.0775,5.5052,0;2.0309,3.9848,0;2.7731,3.3146,0;1.3968,2.5364,0;3.4433,4.0568,0;2.9498,2.3912,0;-.3329,3.6051,0;

Duplicates DB02215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02215.sdf

Formula	C₁₁H₁₅NO₄
MW	225.24
InChIKey	LXBURZIESWDWIV-ROUYVKNBNA-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	1
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	0.76
logP	1.8996
PSA	79.54
MR	57.511
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.50209
PM7_Total_Energy_ev	-2920.97776
PM7_Electronic_Energy_ev	-17820.62883
PM7_Dipole_Debye	4.81408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	258.35
PM7_COSMO_Volue_cubic_ang	279.01
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.898359468096631
OPENEYE_Name	(2~{S})-2-(furan-2-carbonylamino)-4-methyl-pentanoic acid
SMILES	c1cc(oc1)C(=O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)c1ccco1)C
InChI	1/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,9,11,10,4,5,6,12,13,14,16,15/E:(1,2)(14,15)/F:7,8,1,2,3,9,11,10,4,5,6,12,13,16,14,15/E:(1,2)/rA:31cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;;s6s9;s7s8s9;s5s10;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.9897,3.5777,0;2.33,5.0621,0;3.7424,5.1341,0;2.402,3.6497,0;1.7319,2.9075,0;3.0722,4.3919,0;2.4741,2.2373,0;3.007,.5893,0;1.1989,4.5555,0;.5008,1.5426,0;.0382,3.27,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9949,4.691,0;2.6651,5.4332,0;1.9589,5.3972,0;3.3713,5.4692,0;4.1135,4.799,0;4.0775,5.5052,0;2.0309,3.9848,0;2.7731,3.3146,0;1.3968,2.5364,0;3.4433,4.0568,0;2.9498,2.3912,0;-.3329,3.6051,0;
Duplicates	DB02215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02215.sdf