CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00855_p7 (977)

Formula C₅H₉NO₃

MW 131.13

InChIKey ZGXJTSGNIOSYLO-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -1.3378

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.09325

PM7_Total_Energy_ev -1807.0443

PM7_Electronic_Energy_ev -8183.82953

PM7_Dipole_Debye 10.82036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 155.4

PM7_COSMO_Volue_cubic_ang 152.6

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.737093363363363

OPENEYE_Name 5-azaniumyl-4-oxo-pentanoate

SMILES C(=O)(CCC(=O)[O-])C[NH3+]

Canonical_SMILES OC(=O)CCC(=O)C[NH3+]

InChI 1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p+1

AuxInfo 1/1/N:3,5,4,1,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:18nCCCCCN+OOO-HHHHHHHHH/rB:;s1;s1;s2s3;s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates DB00855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	ZGXJTSGNIOSYLO-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-1.3378
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.09325
PM7_Total_Energy_ev	-1807.0443
PM7_Electronic_Energy_ev	-8183.82953
PM7_Dipole_Debye	10.82036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	155.4
PM7_COSMO_Volue_cubic_ang	152.6
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.737093363363363
OPENEYE_Name	5-azaniumyl-4-oxo-pentanoate
SMILES	C(=O)(CCC(=O)[O-])C[NH3+]
Canonical_SMILES	OC(=O)CCC(=O)C[NH3+]
InChI	1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p+1
AuxInfo	1/1/N:3,5,4,1,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:18nCCCCCN+OOO-HHHHHHHHH/rB:;s1;s1;s2s3;s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	DB00855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p7.sdf