CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04185_p0 (4489)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey SNDPXSYFESPGGJ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP 0.8987

PSA 63.32

MR 30.6282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.7817

PM7_Total_Energy_ev -1540.16198

PM7_Electronic_Energy_ev -6956.9378

PM7_Dipole_Debye 1.5627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev 0.47

PM7_COSMO_Area_square_ang 158.52

PM7_COSMO_Volue_cubic_ang 153.99

PM7_Electron_Affinity_ev -0.47

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 10.771

PM7_Global_Hardness_ev 5.3855

PM7_Global_Softness_ev 0.18568378052177142

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.346375

PM7_Electrophilicity_ev 2.2432587735586296

OPENEYE_Name (2~{S})-2-aminopentanoic acid

SMILES C(=O)(C(CCC)N)O

Canonical_SMILES CCC[C@@H](C(=O)O)N

InChI 1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:2,3,4,5,1,6,8,7/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB04185_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04185_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04185_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04185_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	SNDPXSYFESPGGJ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	0.8987
PSA	63.32
MR	30.6282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.7817
PM7_Total_Energy_ev	-1540.16198
PM7_Electronic_Energy_ev	-6956.9378
PM7_Dipole_Debye	1.5627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	0.47
PM7_COSMO_Area_square_ang	158.52
PM7_COSMO_Volue_cubic_ang	153.99
PM7_Electron_Affinity_ev	-0.47
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	10.771
PM7_Global_Hardness_ev	5.3855
PM7_Global_Softness_ev	0.18568378052177142
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.346375
PM7_Electrophilicity_ev	2.2432587735586296
OPENEYE_Name	(2~{S})-2-aminopentanoic acid
SMILES	C(=O)(C(CCC)N)O
Canonical_SMILES	CCC[C@@H](C(=O)O)N
InChI	1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:2,3,4,5,1,6,8,7/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB04185_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04185_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04185_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04185_p0.sdf