CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00142_p0 (46)

Formula C₅H₉NO₄

MW 147.13

InChIKey WHUUTDBJXJRKMK-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.49

logP -0.0366

PSA 100.62

MR 32.4

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.09414

PM7_Total_Energy_ev -2103.99962

PM7_Electronic_Energy_ev -9455.31029

PM7_Dipole_Debye 1.46126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 172.53

PM7_COSMO_Volue_cubic_ang 170.46

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 10.782

PM7_Global_Hardness_ev 5.391

PM7_Global_Softness_ev 0.1854943424225561

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -1.34775

PM7_Electrophilicity_ev 2.5127086811352255

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

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

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

InChI 1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:4,3,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;

Duplicates DB00142_p0;DB02517_p0;DB13207_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00142_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00142_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00142_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	WHUUTDBJXJRKMK-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.49
logP	-0.0366
PSA	100.62
MR	32.4
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.09414
PM7_Total_Energy_ev	-2103.99962
PM7_Electronic_Energy_ev	-9455.31029
PM7_Dipole_Debye	1.46126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	172.53
PM7_COSMO_Volue_cubic_ang	170.46
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	10.782
PM7_Global_Hardness_ev	5.391
PM7_Global_Softness_ev	0.1854943424225561
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-1.34775
PM7_Electrophilicity_ev	2.5127086811352255
OPENEYE_Name	(2~{S})-2-aminopentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)N
InChI	1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:4,3,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;
Duplicates	DB00142_p0;DB02517_p0;DB13207_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00142_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00142_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00142_p0.sdf