CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43644_p0 (13262)

Formula C₈H₁₄N₂O₂

MW 170.21

InChIKey SFDIYLJAXOWYNO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.458

PSA 72.19

MR 48.2801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.39782

PM7_Total_Energy_ev -2135.23998

PM7_Electronic_Energy_ev -12008.87227

PM7_Dipole_Debye 4.19829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev 0.685

PM7_COSMO_Area_square_ang 205.21

PM7_COSMO_Volue_cubic_ang 216.9

PM7_Electron_Affinity_ev -0.685

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 10.535

PM7_Global_Hardness_ev 5.2675

PM7_Global_Softness_ev 0.18984337921214997

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.316875

PM7_Electrophilicity_ev 1.9932896298054106

OPENEYE_Name (3~{S})-3-[(2~{S})-2-amino-3-oxo-butyl]pyrrolidin-2-one

SMILES C1(=O)C(CCN1)CC(C(=O)C)N

Canonical_SMILES CC(=O)[C@H](C[C@@H]1CCNC1=O)N

InChI 1/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/f/h10H

InChI_3D 1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1

AuxInfo 1/1/N:6,3,4,7,2,5,8,1,10,9,12,11/F:m/rA:26cCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;s10;/rC:-1.308,.9518,0;-.6128,-3.7298,0;;.3118,.9518,0;-1.0015,0,0;.3004,-4.1373,0;-.8201,-1.7406,0;-.7164,-2.7352,0;-.5007,1.5426,0;-1.7111,-2.8388,0;-2.2592,1.2604,0;-1.4223,-4.3169,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0966,-4.5939,0;.5042,-3.6807,0;.757,-4.3411,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.2191,-2.6834,0;-.5015,2.0426,0;-1.9148,-3.2954,0;-2.0046,-2.4341,0;

Duplicates ChEBI43644_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p0.sdf

Formula	C₈H₁₄N₂O₂
MW	170.21
InChIKey	SFDIYLJAXOWYNO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.458
PSA	72.19
MR	48.2801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.39782
PM7_Total_Energy_ev	-2135.23998
PM7_Electronic_Energy_ev	-12008.87227
PM7_Dipole_Debye	4.19829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	0.685
PM7_COSMO_Area_square_ang	205.21
PM7_COSMO_Volue_cubic_ang	216.9
PM7_Electron_Affinity_ev	-0.685
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	10.535
PM7_Global_Hardness_ev	5.2675
PM7_Global_Softness_ev	0.18984337921214997
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.316875
PM7_Electrophilicity_ev	1.9932896298054106
OPENEYE_Name	(3~{S})-3-[(2~{S})-2-amino-3-oxo-butyl]pyrrolidin-2-one
SMILES	C1(=O)C(CCN1)CC(C(=O)C)N
Canonical_SMILES	CC(=O)[C@H](C[C@@H]1CCNC1=O)N
InChI	1/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/f/h10H
InChI_3D	1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1
AuxInfo	1/1/N:6,3,4,7,2,5,8,1,10,9,12,11/F:m/rA:26cCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;s10;/rC:-1.308,.9518,0;-.6128,-3.7298,0;;.3118,.9518,0;-1.0015,0,0;.3004,-4.1373,0;-.8201,-1.7406,0;-.7164,-2.7352,0;-.5007,1.5426,0;-1.7111,-2.8388,0;-2.2592,1.2604,0;-1.4223,-4.3169,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0966,-4.5939,0;.5042,-3.6807,0;.757,-4.3411,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.2191,-2.6834,0;-.5015,2.0426,0;-1.9148,-3.2954,0;-2.0046,-2.4341,0;
Duplicates	ChEBI43644_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p0.sdf