CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04487_p0 (4793)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey XJODGRWDFZVTKW-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP 1.096

PSA 49.33

MR 40.3365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.41989

PM7_Total_Energy_ev -1839.73721

PM7_Electronic_Energy_ev -9781.94503

PM7_Dipole_Debye 3.36021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 193.21

PM7_COSMO_Volue_cubic_ang 200.66

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.8270619891008175

OPENEYE_Name (2~{R})-4-methyl-2-(methylamino)pentanoic acid

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

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

InChI 1/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)(9,10)/F:2,3,4,5,7,6,1,8,10,9/E:(1,2)/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s10;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;-2.2321,-.866,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB04487_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04487_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04487_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04487_p0.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	XJODGRWDFZVTKW-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	1.096
PSA	49.33
MR	40.3365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.41989
PM7_Total_Energy_ev	-1839.73721
PM7_Electronic_Energy_ev	-9781.94503
PM7_Dipole_Debye	3.36021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	193.21
PM7_COSMO_Volue_cubic_ang	200.66
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.8270619891008175
OPENEYE_Name	(2~{R})-4-methyl-2-(methylamino)pentanoic acid
SMILES	C(=O)(C(CC(C)C)NC)O
Canonical_SMILES	CN[C@@H](C(=O)O)CC(C)C
InChI	1/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)(9,10)/F:2,3,4,5,7,6,1,8,10,9/E:(1,2)/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s10;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;-2.2321,-.866,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB04487_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04487_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04487_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04487_p0.sdf