CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191976_m2_s0_p7 (2534331)

Formula C₅H₁₃N₂O₂

MW 133.17

InChIKey UOYNFMVJDVKLNJ-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 3

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 -3.5

logP -2.2964

PSA 92.58

MR 35.851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.40834

PM7_Total_Energy_ev -1745.46536

PM7_Electronic_Energy_ev -8919.01285

PM7_Dipole_Debye 14.01695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.861

PM7_LUMO_Energy_ev -3.993

PM7_COSMO_Area_square_ang 163.13

PM7_COSMO_Volue_cubic_ang 166.98

PM7_Electron_Affinity_ev 3.993

PM7_Ionization_Energy_ev 12.861

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -8.427

PM7_Electronigativity_ev 8.427

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 8.007930649526386

OPENEYE_Name (3~{R})-3,5-bis(azaniumyl)pentanoate

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

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

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

InChI_3D 1S/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m1/s1

AuxInfo 1/1/N:3,4,2,5,1,6,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCN+N+OO-HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.75,-4.7631,0;-2.299,-.9821,0;

Duplicates CHEMBL5191976_m2_s0_p7;CHEMBL5222302_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p7.sdf

Formula	C₅H₁₃N₂O₂
MW	133.17
InChIKey	UOYNFMVJDVKLNJ-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	3
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	-3.5
logP	-2.2964
PSA	92.58
MR	35.851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.40834
PM7_Total_Energy_ev	-1745.46536
PM7_Electronic_Energy_ev	-8919.01285
PM7_Dipole_Debye	14.01695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.861
PM7_LUMO_Energy_ev	-3.993
PM7_COSMO_Area_square_ang	163.13
PM7_COSMO_Volue_cubic_ang	166.98
PM7_Electron_Affinity_ev	3.993
PM7_Ionization_Energy_ev	12.861
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-8.427
PM7_Electronigativity_ev	8.427
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	8.007930649526386
OPENEYE_Name	(3~{R})-3,5-bis(azaniumyl)pentanoate
SMILES	C(=O)(CC(CC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CC[C@H](CC(=O)O)[NH3+]
InChI	1/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1
InChI_3D	1S/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m1/s1
AuxInfo	1/1/N:3,4,2,5,1,6,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCN+N+OO-HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.75,-4.7631,0;-2.299,-.9821,0;
Duplicates	CHEMBL5191976_m2_s0_p7;CHEMBL5222302_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p7.sdf