CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3954_p7 (1595)

Formula C₅H₁₀N₂O₂

MW 130.15

InChIKey DWAKXSZUASEUHH-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -6.09

logP 0.0051

PSA 79.93

MR 36.2316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.3927

PM7_Total_Energy_ev -1711.23497

PM7_Electronic_Energy_ev -8395.3186

PM7_Dipole_Debye 10.61222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 152.63

PM7_COSMO_Volue_cubic_ang 154.08

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.1182116611661166

OPENEYE_Name (3~{R})-3-aminopyrrolidin-1-ium-3-carboxylate

SMILES C(=O)(C1(CC[NH2+]C1)N)[O-]

Canonical_SMILES OC(=O)[C@]1(N)C[NH2+]CC1

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

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

AuxInfo 1/1/N:2,3,4,1,5,7,6,8,9/E:(8,9)/F:m/E:m/rA:19cCCCCCN+NOO-HHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s7;s6;/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;.1654,1.9134,0;1.2214,-2.0345,0;.3602,-1.9433,0;.835,1.9145,0;

Duplicates ChEBI3954_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p7.sdf

Formula	C₅H₁₀N₂O₂
MW	130.15
InChIKey	DWAKXSZUASEUHH-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-6.09
logP	0.0051
PSA	79.93
MR	36.2316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.3927
PM7_Total_Energy_ev	-1711.23497
PM7_Electronic_Energy_ev	-8395.3186
PM7_Dipole_Debye	10.61222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	152.63
PM7_COSMO_Volue_cubic_ang	154.08
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.1182116611661166
OPENEYE_Name	(3~{R})-3-aminopyrrolidin-1-ium-3-carboxylate
SMILES	C(=O)(C1(CC[NH2+]C1)N)[O-]
Canonical_SMILES	OC(=O)[C@]1(N)C[NH2+]CC1
InChI	1/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/f/h7H
InChI_3D	1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,7,6,8,9/E:(8,9)/F:m/E:m/rA:19cCCCCCN+NOO-HHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s7;s6;/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;.1654,1.9134,0;1.2214,-2.0345,0;.3602,-1.9433,0;.835,1.9145,0;
Duplicates	ChEBI3954_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3954_p7.sdf