CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42229_s0_p7 (13105)

Formula C₈H₁₇N₂O₂

MW 173.23

InChIKey CXMPAAAEMQSIAK-VWYUFNCHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -1.1673

PSA 76.97

MR 50.4996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.86589

PM7_Total_Energy_ev -2169.83227

PM7_Electronic_Energy_ev -12822.28295

PM7_Dipole_Debye 3.71805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.511

PM7_LUMO_Energy_ev -3.042

PM7_COSMO_Area_square_ang 209.66

PM7_COSMO_Volue_cubic_ang 220.28

PM7_Electron_Affinity_ev 3.042

PM7_Ionization_Energy_ev 13.511

PM7_Energy_Gap_ev 10.469

PM7_Global_Hardness_ev 5.2345

PM7_Global_Softness_ev 0.19104021396503965

PM7_Chemical_Potential_ev -8.2765

PM7_Electronigativity_ev 8.2765

PM7_Back_Donation_Energy_ev -1.308625

PM7_Electrophilicity_ev 6.54317052727099

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]ammonium

SMILES C1(=O)C(CCN1)CC(C(C)O)[NH3+]

Canonical_SMILES C[C@H]([C@@H]([NH3+])C[C@@H]1CCNC1=O)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)/p+1/fC8H17N2O2/h9-10H/q+1

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)/p+1/t5-,6+,7+/m1/s1

AuxInfo 1/1/N:5,2,3,6,8,4,7,1,10,9,12,11/F:m/rA:29cCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/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;s10;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-3.28,-2.5241,0;-2.7139,-.3609,0;-3.6924,-.5671,0;-3.4862,-1.5456,0;-.5007,1.5426,0;-3.8986,.4115,0;-2.2592,1.2604,0;-4.4647,-1.7518,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.7907,-2.421,0;-3.7693,-2.6272,0;-3.1769,-3.0133,0;-2.6108,-.8501,0;-2.817,.1284,0;-4.1817,-.6702,0;-2.9969,-1.4425,0;-.5015,2.0426,0;-3.4093,.5146,0;-4.3879,.3084,0;-4.6201,-2.227,0;-4.0017,.9007,0;

Duplicates ChEBI42229_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p7.sdf

Formula	C₈H₁₇N₂O₂
MW	173.23
InChIKey	CXMPAAAEMQSIAK-VWYUFNCHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-1.1673
PSA	76.97
MR	50.4996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.86589
PM7_Total_Energy_ev	-2169.83227
PM7_Electronic_Energy_ev	-12822.28295
PM7_Dipole_Debye	3.71805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.511
PM7_LUMO_Energy_ev	-3.042
PM7_COSMO_Area_square_ang	209.66
PM7_COSMO_Volue_cubic_ang	220.28
PM7_Electron_Affinity_ev	3.042
PM7_Ionization_Energy_ev	13.511
PM7_Energy_Gap_ev	10.469
PM7_Global_Hardness_ev	5.2345
PM7_Global_Softness_ev	0.19104021396503965
PM7_Chemical_Potential_ev	-8.2765
PM7_Electronigativity_ev	8.2765
PM7_Back_Donation_Energy_ev	-1.308625
PM7_Electrophilicity_ev	6.54317052727099
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]ammonium
SMILES	C1(=O)C(CCN1)CC(C(C)O)[NH3+]
Canonical_SMILES	C[C@H]([C@@H]([NH3+])C[C@@H]1CCNC1=O)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)/p+1/fC8H17N2O2/h9-10H/q+1
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)/p+1/t5-,6+,7+/m1/s1
AuxInfo	1/1/N:5,2,3,6,8,4,7,1,10,9,12,11/F:m/rA:29cCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/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;s10;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-3.28,-2.5241,0;-2.7139,-.3609,0;-3.6924,-.5671,0;-3.4862,-1.5456,0;-.5007,1.5426,0;-3.8986,.4115,0;-2.2592,1.2604,0;-4.4647,-1.7518,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.7907,-2.421,0;-3.7693,-2.6272,0;-3.1769,-3.0133,0;-2.6108,-.8501,0;-2.817,.1284,0;-4.1817,-.6702,0;-2.9969,-1.4425,0;-.5015,2.0426,0;-3.4093,.5146,0;-4.3879,.3084,0;-4.6201,-2.227,0;-4.0017,.9007,0;
Duplicates	ChEBI42229_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42229_s0_p7.sdf