CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07989 (7501)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey OVUHENJPIUQHLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 0.8118

PSA 66.84

MR 50.4875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.16414

PM7_Total_Energy_ev -2701.95971

PM7_Electronic_Energy_ev -16331.3829

PM7_Dipole_Debye 2.68398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 242.18

PM7_COSMO_Volue_cubic_ang 263.1

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 2.303764945929402

OPENEYE_Name methyl (2~{R})-2-[acetyl(hydroxy)amino]-4-methyl-pentanoate

SMILES C(=O)(C)N(C(C(=O)OC)CC(C)C)O

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

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

InChI_3D 1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1

AuxInfo 1/0/N:4,5,3,6,7,9,1,8,2,10,11,12,13,14/E:(1,2)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2s7;s4s5s7;s1s8;d1;d2;s10;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s13;/rC:;.5,2.5981,0;-.5,-.866,0;-2.2321,1.866,0;-2.5981,3.2321,0;2,3.4641,0;-.866,2.2321,0;0,1.7321,0;-1.7321,2.7321,0;-.5,.866,0;1,0,0;0,3.4641,0;-1.5,.866,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.6651,2.116,0;-1.799,1.616,0;-2.4821,1.433,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.4821,3.1651,0;-1.75,.433,0;

Duplicates DB07989

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07989.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07989.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07989.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	OVUHENJPIUQHLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	0.8118
PSA	66.84
MR	50.4875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.16414
PM7_Total_Energy_ev	-2701.95971
PM7_Electronic_Energy_ev	-16331.3829
PM7_Dipole_Debye	2.68398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	242.18
PM7_COSMO_Volue_cubic_ang	263.1
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	2.303764945929402
OPENEYE_Name	methyl (2~{R})-2-[acetyl(hydroxy)amino]-4-methyl-pentanoate
SMILES	C(=O)(C)N(C(C(=O)OC)CC(C)C)O
Canonical_SMILES	COC(=O)[C@H](N(C(=O)C)O)CC(C)C
InChI	1/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3
InChI_3D	1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
AuxInfo	1/0/N:4,5,3,6,7,9,1,8,2,10,11,12,13,14/E:(1,2)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2s7;s4s5s7;s1s8;d1;d2;s10;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s13;/rC:;.5,2.5981,0;-.5,-.866,0;-2.2321,1.866,0;-2.5981,3.2321,0;2,3.4641,0;-.866,2.2321,0;0,1.7321,0;-1.7321,2.7321,0;-.5,.866,0;1,0,0;0,3.4641,0;-1.5,.866,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.6651,2.116,0;-1.799,1.616,0;-2.4821,1.433,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.4821,3.1651,0;-1.75,.433,0;
Duplicates	DB07989
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07989.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07989.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07989.sdf