CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42229_s0_p0 (13104)

Formula C₈H₁₆N₂O₂

MW 172.23

InChIKey CXMPAAAEMQSIAK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

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 -1.12

logP 0.2498

PSA 75.35

MR 49.2419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.54578

PM7_Total_Energy_ev -2162.34383

PM7_Electronic_Energy_ev -12373.18592

PM7_Dipole_Debye 4.33223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev 1.579

PM7_COSMO_Area_square_ang 212.29

PM7_COSMO_Volue_cubic_ang 223.8

PM7_Electron_Affinity_ev -1.579

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 11.118

PM7_Global_Hardness_ev 5.559

PM7_Global_Softness_ev 0.17988846914912754

PM7_Chemical_Potential_ev -3.98

PM7_Electronigativity_ev 3.98

PM7_Back_Donation_Energy_ev -1.38975

PM7_Electrophilicity_ev 1.42475265335492

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

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

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

InChI 1/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/f/h10H

InChI_3D 1S/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5-,6+,7+/m1/s1

AuxInfo 1/1/N:5,2,3,6,8,4,7,1,10,9,12,11/F:m/rA:28cCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s4;s6;s5s7;s1s3;s7;d1;s8;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s12;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.5869,-3.9785,0;-.8978,-.9946,0;-.7942,-1.9892,0;-.6905,-2.9838,0;-.5007,1.5426,0;-1.7888,-2.0929,0;-2.2592,1.2604,0;.3041,-2.8802,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.0842,-4.0303,0;-.0896,-3.9266,0;-.535,-4.4758,0;-1.3951,-1.0464,0;-.4005,-.9428,0;-.2969,-1.9374,0;-1.1878,-3.0357,0;-.5015,2.0426,0;-2.0823,-1.6881,0;-1.9926,-2.5495,0;.5976,-3.2849,0;

Duplicates ChEBI42229_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p0.sdf

Formula	C₈H₁₆N₂O₂
MW	172.23
InChIKey	CXMPAAAEMQSIAK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
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	-1.12
logP	0.2498
PSA	75.35
MR	49.2419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.54578
PM7_Total_Energy_ev	-2162.34383
PM7_Electronic_Energy_ev	-12373.18592
PM7_Dipole_Debye	4.33223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	1.579
PM7_COSMO_Area_square_ang	212.29
PM7_COSMO_Volue_cubic_ang	223.8
PM7_Electron_Affinity_ev	-1.579
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	11.118
PM7_Global_Hardness_ev	5.559
PM7_Global_Softness_ev	0.17988846914912754
PM7_Chemical_Potential_ev	-3.98
PM7_Electronigativity_ev	3.98
PM7_Back_Donation_Energy_ev	-1.38975
PM7_Electrophilicity_ev	1.42475265335492
OPENEYE_Name	(3~{S})-3-[(2~{S},3~{R})-2-amino-3-hydroxy-butyl]pyrrolidin-2-one
SMILES	C1(=O)C(CCN1)CC(C(C)O)N
Canonical_SMILES	C[C@H]([C@H](C[C@@H]1CCNC1=O)N)O
InChI	1/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/f/h10H
InChI_3D	1S/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5-,6+,7+/m1/s1
AuxInfo	1/1/N:5,2,3,6,8,4,7,1,10,9,12,11/F:m/rA:28cCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s4;s6;s5s7;s1s3;s7;d1;s8;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s12;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.5869,-3.9785,0;-.8978,-.9946,0;-.7942,-1.9892,0;-.6905,-2.9838,0;-.5007,1.5426,0;-1.7888,-2.0929,0;-2.2592,1.2604,0;.3041,-2.8802,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.0842,-4.0303,0;-.0896,-3.9266,0;-.535,-4.4758,0;-1.3951,-1.0464,0;-.4005,-.9428,0;-.2969,-1.9374,0;-1.1878,-3.0357,0;-.5015,2.0426,0;-2.0823,-1.6881,0;-1.9926,-2.5495,0;.5976,-3.2849,0;
Duplicates	ChEBI42229_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p0.sdf