CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3954_p0 (1594)

Formula C₅H₁₀N₂O₂

MW 130.15

InChIKey DWAKXSZUASEUHH-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -6.47

logP -0.2091

PSA 75.35

MR 35.2689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.56867

PM7_Total_Energy_ev -1712.17176

PM7_Electronic_Energy_ev -8224.26353

PM7_Dipole_Debye 4.01581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 156.05

PM7_COSMO_Volue_cubic_ang 156.87

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 9.991

PM7_Global_Hardness_ev 4.9955

PM7_Global_Softness_ev 0.20018016214593135

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.248875

PM7_Electrophilicity_ev 1.9443555449904915

OPENEYE_Name (3~{R})-3-aminopyrrolidine-3-carboxylic acid

SMILES C(=O)(C1(CCNC1)N)O

Canonical_SMILES OC(=O)[C@]1(N)CNCC1

InChI 1/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,7,6,8,9/E:(8,9)/F:2,3,4,1,5,7,6,9,8/rA:19cCCCCCNNOOHHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s7;s9;/rC:2.7127,-.3666,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;.8172,-1.7403,0;3.0202,-1.3182,0;3.383,.3755,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;1.2214,-2.0345,0;.3602,-1.9433,0;3.8719,.2707,0;

Duplicates ChEBI3954_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p0.sdf

Formula	C₅H₁₀N₂O₂
MW	130.15
InChIKey	DWAKXSZUASEUHH-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-6.47
logP	-0.2091
PSA	75.35
MR	35.2689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.56867
PM7_Total_Energy_ev	-1712.17176
PM7_Electronic_Energy_ev	-8224.26353
PM7_Dipole_Debye	4.01581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	156.05
PM7_COSMO_Volue_cubic_ang	156.87
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	9.991
PM7_Global_Hardness_ev	4.9955
PM7_Global_Softness_ev	0.20018016214593135
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.248875
PM7_Electrophilicity_ev	1.9443555449904915
OPENEYE_Name	(3~{R})-3-aminopyrrolidine-3-carboxylic acid
SMILES	C(=O)(C1(CCNC1)N)O
Canonical_SMILES	OC(=O)[C@]1(N)CNCC1
InChI	1/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,7,6,8,9/E:(8,9)/F:2,3,4,1,5,7,6,9,8/rA:19cCCCCCNNOOHHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s7;s9;/rC:2.7127,-.3666,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;.8172,-1.7403,0;3.0202,-1.3182,0;3.383,.3755,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;1.2214,-2.0345,0;.3602,-1.9433,0;3.8719,.2707,0;
Duplicates	ChEBI3954_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p0.sdf