CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21374_p0 (7325)

Formula C₅H₁₀N₂O

MW 114.15

InChIKey VLJNHYLEOZPXFW-MDVJYLRGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.2528

PSA 55.12

MR 33.6591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.13425

PM7_Total_Energy_ev -1417.29884

PM7_Electronic_Energy_ev -6633.12499

PM7_Dipole_Debye 4.1413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev 1.057

PM7_COSMO_Area_square_ang 148.89

PM7_COSMO_Volue_cubic_ang 144.22

PM7_Electron_Affinity_ev -1.057

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 10.553

PM7_Global_Hardness_ev 5.2765

PM7_Global_Softness_ev 0.1895195678953852

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.319125

PM7_Electrophilicity_ev 1.6871202738557756

OPENEYE_Name (2~{S})-pyrrolidine-2-carboxamide

SMILES C(=O)(C1CCCN1)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1

InChI 1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/f/h6H2

InChI_3D 1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;3.0638,1.3829,0;3.0647,2.249,0;

Duplicates ChEBI21374_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p0.sdf

Formula	C₅H₁₀N₂O
MW	114.15
InChIKey	VLJNHYLEOZPXFW-MDVJYLRGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.2528
PSA	55.12
MR	33.6591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.13425
PM7_Total_Energy_ev	-1417.29884
PM7_Electronic_Energy_ev	-6633.12499
PM7_Dipole_Debye	4.1413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	1.057
PM7_COSMO_Area_square_ang	148.89
PM7_COSMO_Volue_cubic_ang	144.22
PM7_Electron_Affinity_ev	-1.057
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	10.553
PM7_Global_Hardness_ev	5.2765
PM7_Global_Softness_ev	0.1895195678953852
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.319125
PM7_Electrophilicity_ev	1.6871202738557756
OPENEYE_Name	(2~{S})-pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CCCN1)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1
InChI	1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/f/h6H2
InChI_3D	1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;3.0638,1.3829,0;3.0647,2.249,0;
Duplicates	ChEBI21374_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p0.sdf