CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00129_p7 (28)

Formula C₅H₁₃N₂O₂

MW 133.17

InChIKey AHLPHDHHMVZTML-POKREHJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP -2.2964

PSA 92.58

MR 35.851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.01472

PM7_Total_Energy_ev -1746.22372

PM7_Electronic_Energy_ev -8977.91213

PM7_Dipole_Debye 7.35182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.928

PM7_LUMO_Energy_ev -3.229

PM7_COSMO_Area_square_ang 160.53

PM7_COSMO_Volue_cubic_ang 164.91

PM7_Electron_Affinity_ev 3.229

PM7_Ionization_Energy_ev 13.928

PM7_Energy_Gap_ev 10.699

PM7_Global_Hardness_ev 5.3495

PM7_Global_Softness_ev 0.1869333582577811

PM7_Chemical_Potential_ev -8.5785

PM7_Electronigativity_ev 8.5785

PM7_Back_Donation_Energy_ev -1.337375

PM7_Electrophilicity_ev 6.878274815403309

OPENEYE_Name (2~{S})-2,5-bis(azaniumyl)pentanoate

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

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

InChI 1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1

InChI_3D 1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCN+N+OO-HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-3.116,0;-1.799,-.116,0;

Duplicates DB00129_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p7.sdf

Formula	C₅H₁₃N₂O₂
MW	133.17
InChIKey	AHLPHDHHMVZTML-POKREHJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	-2.2964
PSA	92.58
MR	35.851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.01472
PM7_Total_Energy_ev	-1746.22372
PM7_Electronic_Energy_ev	-8977.91213
PM7_Dipole_Debye	7.35182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.928
PM7_LUMO_Energy_ev	-3.229
PM7_COSMO_Area_square_ang	160.53
PM7_COSMO_Volue_cubic_ang	164.91
PM7_Electron_Affinity_ev	3.229
PM7_Ionization_Energy_ev	13.928
PM7_Energy_Gap_ev	10.699
PM7_Global_Hardness_ev	5.3495
PM7_Global_Softness_ev	0.1869333582577811
PM7_Chemical_Potential_ev	-8.5785
PM7_Electronigativity_ev	8.5785
PM7_Back_Donation_Energy_ev	-1.337375
PM7_Electrophilicity_ev	6.878274815403309
OPENEYE_Name	(2~{S})-2,5-bis(azaniumyl)pentanoate
SMILES	C(=O)(C(CCC[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CCC[NH3+]
InChI	1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1
InChI_3D	1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCN+N+OO-HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-3.116,0;-1.799,-.116,0;
Duplicates	DB00129_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p7.sdf