CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06839 (6153)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey WJYLMMNPQWEDQG-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 3

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 0.88

logP 1.6227

PSA 75.63

MR 51.6245

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.57915

PM7_Total_Energy_ev -2703.7356

PM7_Electronic_Energy_ev -15863.87468

PM7_Dipole_Debye 3.47615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 247.24

PM7_COSMO_Volue_cubic_ang 259.5

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 10.615

PM7_Global_Hardness_ev 5.3075

PM7_Global_Softness_ev 0.18841262364578426

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.326875

PM7_Electrophilicity_ev 2.1475129769194536

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

SMILES C(=O)(C(CC(C)C)NC(=O)OCC)O

Canonical_SMILES CCOC(=O)N[C@H](C(=O)O)CC(C)C

InChI 1/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/f/h10-11H

InChI_3D 1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,7,6,9,8,1,2,10,11,13,12,14/E:(2,3)(11,12)/F:3,4,5,7,6,9,8,1,2,10,13,11,12,14/E:(2,3)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s1s6;s4s5s6;s2s8;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;/rC:;.366,-2.366,0;2.9641,-1.866,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;2.0981,-2.366,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;1.2321,-2.866,0;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.8481,-1.933,0;2.3481,-2.799,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;-.25,1.299,0;

Duplicates DB06839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06839.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	WJYLMMNPQWEDQG-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	3
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	0.88
logP	1.6227
PSA	75.63
MR	51.6245
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.57915
PM7_Total_Energy_ev	-2703.7356
PM7_Electronic_Energy_ev	-15863.87468
PM7_Dipole_Debye	3.47615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	247.24
PM7_COSMO_Volue_cubic_ang	259.5
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	10.615
PM7_Global_Hardness_ev	5.3075
PM7_Global_Softness_ev	0.18841262364578426
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.326875
PM7_Electrophilicity_ev	2.1475129769194536
OPENEYE_Name	(2~{S})-2-(ethoxycarbonylamino)-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)C)NC(=O)OCC)O
Canonical_SMILES	CCOC(=O)N[C@H](C(=O)O)CC(C)C
InChI	1/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/f/h10-11H
InChI_3D	1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,7,6,9,8,1,2,10,11,13,12,14/E:(2,3)(11,12)/F:3,4,5,7,6,9,8,1,2,10,13,11,12,14/E:(2,3)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s1s6;s4s5s6;s2s8;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;/rC:;.366,-2.366,0;2.9641,-1.866,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;2.0981,-2.366,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;1.2321,-2.866,0;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.8481,-1.933,0;2.3481,-2.799,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;-.25,1.299,0;
Duplicates	DB06839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06839.sdf