CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13226_s0 (10957)

Formula C₈H₁₅NO₃

MW 173.21

InChIKey WXNXCEHXYPACJF-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.0127

PSA 66.4

MR 45.3435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.99029

PM7_Total_Energy_ev -2258.63706

PM7_Electronic_Energy_ev -12533.86259

PM7_Dipole_Debye 3.86134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev 0.353

PM7_COSMO_Area_square_ang 215.42

PM7_COSMO_Volue_cubic_ang 225.85

PM7_Electron_Affinity_ev -0.353

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 10.404

PM7_Global_Hardness_ev 5.202

PM7_Global_Softness_ev 0.1922337562475971

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.3005

PM7_Electrophilicity_ev 2.259977028066128

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

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

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

InChI 1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:4,5,3,6,8,1,7,2,9,10,11,12/E:(1,2)(11,12)/F:4,5,3,6,8,1,7,2,9,10,12,11/E:(1,2)/rA:27cCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;s1;;;;s2s6;s4s5s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s12;/rC:;-.866,2.2321,0;-.5,-.866,0;2.2321,1.5981,0;2.5981,.232,0;.866,1.2321,0;0,1.7321,0;1.7321,.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;1.4821,.299,0;-1,.866,0;-1.299,3.4821,0;

Duplicates DB13226_s0;DB16956

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13226_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13226_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13226_s0.sdf

Formula	C₈H₁₅NO₃
MW	173.21
InChIKey	WXNXCEHXYPACJF-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.0127
PSA	66.4
MR	45.3435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.99029
PM7_Total_Energy_ev	-2258.63706
PM7_Electronic_Energy_ev	-12533.86259
PM7_Dipole_Debye	3.86134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	0.353
PM7_COSMO_Area_square_ang	215.42
PM7_COSMO_Volue_cubic_ang	225.85
PM7_Electron_Affinity_ev	-0.353
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	10.404
PM7_Global_Hardness_ev	5.202
PM7_Global_Softness_ev	0.1922337562475971
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.3005
PM7_Electrophilicity_ev	2.259977028066128
OPENEYE_Name	(2~{S})-2-acetamido-4-methyl-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)C)C
InChI	1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:4,5,3,6,8,1,7,2,9,10,11,12/E:(1,2)(11,12)/F:4,5,3,6,8,1,7,2,9,10,12,11/E:(1,2)/rA:27cCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;s1;;;;s2s6;s4s5s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s12;/rC:;-.866,2.2321,0;-.5,-.866,0;2.2321,1.5981,0;2.5981,.232,0;.866,1.2321,0;0,1.7321,0;1.7321,.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;1.4821,.299,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	DB13226_s0;DB16956
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13226_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13226_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13226_s0.sdf