CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02167_p0 (2429)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey QCYOIFVBYZNUNW-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 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 0.0211

PSA 40.54

MR 30.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.15163

PM7_Total_Energy_ev -1539.61316

PM7_Electronic_Energy_ev -7072.72425

PM7_Dipole_Debye 3.29041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 157.02

PM7_COSMO_Volue_cubic_ang 156.79

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -4.1895

PM7_Electronigativity_ev 4.1895

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 1.7813772708819648

OPENEYE_Name (2~{S})-2-(dimethylamino)propanoic acid

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

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

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

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(2,3)(7,8)/F:2,3,4,5,1,6,8,7/E:(2,3)/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s8;/rC:;.366,-1.366,0;-1.366,.634,0;-2.2321,-.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.866,.634,0;-1.866,.634,0;-1.366,1.134,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates DB02167_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	QCYOIFVBYZNUNW-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	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	0.0211
PSA	40.54
MR	30.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.15163
PM7_Total_Energy_ev	-1539.61316
PM7_Electronic_Energy_ev	-7072.72425
PM7_Dipole_Debye	3.29041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	157.02
PM7_COSMO_Volue_cubic_ang	156.79
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-4.1895
PM7_Electronigativity_ev	4.1895
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	1.7813772708819648
OPENEYE_Name	(2~{S})-2-(dimethylamino)propanoic acid
SMILES	C(=O)(C(C)N(C)C)O
Canonical_SMILES	C[C@@H](C(=O)O)N(C)C
InChI	1/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(2,3)(7,8)/F:2,3,4,5,1,6,8,7/E:(2,3)/rA:19cCCCCCNOOHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s8;/rC:;.366,-1.366,0;-1.366,.634,0;-2.2321,-.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.866,.634,0;-1.866,.634,0;-1.366,1.134,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	DB02167_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p0.sdf