CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43644_p7 (13263)

Formula C₈H₁₅N₂O₂

MW 171.22

InChIKey SFDIYLJAXOWYNO-YSEKTXHGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -0.9591

PSA 73.81

MR 49.5378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.97107

PM7_Total_Energy_ev -2142.12184

PM7_Electronic_Energy_ev -12385.98015

PM7_Dipole_Debye 7.97628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.913

PM7_LUMO_Energy_ev -4.2

PM7_COSMO_Area_square_ang 202.98

PM7_COSMO_Volue_cubic_ang 214.64

PM7_Electron_Affinity_ev 4.2

PM7_Ionization_Energy_ev 12.913

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -8.5565

PM7_Electronigativity_ev 8.5565

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 8.402811000803398

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

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

Canonical_SMILES CC(=O)[C@H](C[C@@H]1CCNC1=O)[NH3+]

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)/p+1/fC8H15N2O2/h9-10H/q+1

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)/p+1/t6-,7-/m0/s1

AuxInfo 1/1/N:6,3,4,7,2,5,8,1,10,9,12,11/F:m/rA:27cCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:-1.308,.9518,0;-1.7888,-2.0929,0;;.3118,.9518,0;-1.0015,0,0;-2.3759,-1.2834,0;-.8978,-.9946,0;-.7942,-1.9892,0;-.5007,1.5426,0;-.6905,-2.9838,0;-2.2592,1.2604,0;-2.1963,-3.0061,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.7806,-1.5769,0;-1.9711,-.9898,0;-2.6694,-.8786,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-.2969,-1.9374,0;-.5015,2.0426,0;-.1932,-2.932,0;-1.1878,-3.0357,0;-.6387,-3.4811,0;

Duplicates ChEBI43644_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p7.sdf

Formula	C₈H₁₅N₂O₂
MW	171.22
InChIKey	SFDIYLJAXOWYNO-YSEKTXHGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-0.9591
PSA	73.81
MR	49.5378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.97107
PM7_Total_Energy_ev	-2142.12184
PM7_Electronic_Energy_ev	-12385.98015
PM7_Dipole_Debye	7.97628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.913
PM7_LUMO_Energy_ev	-4.2
PM7_COSMO_Area_square_ang	202.98
PM7_COSMO_Volue_cubic_ang	214.64
PM7_Electron_Affinity_ev	4.2
PM7_Ionization_Energy_ev	12.913
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-8.5565
PM7_Electronigativity_ev	8.5565
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	8.402811000803398
OPENEYE_Name	[(1~{S})-2-oxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]ammonium
SMILES	C1(=O)C(CCN1)CC(C(=O)C)[NH3+]
Canonical_SMILES	CC(=O)[C@H](C[C@@H]1CCNC1=O)[NH3+]
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)/p+1/fC8H15N2O2/h9-10H/q+1
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)/p+1/t6-,7-/m0/s1
AuxInfo	1/1/N:6,3,4,7,2,5,8,1,10,9,12,11/F:m/rA:27cCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:-1.308,.9518,0;-1.7888,-2.0929,0;;.3118,.9518,0;-1.0015,0,0;-2.3759,-1.2834,0;-.8978,-.9946,0;-.7942,-1.9892,0;-.5007,1.5426,0;-.6905,-2.9838,0;-2.2592,1.2604,0;-2.1963,-3.0061,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.7806,-1.5769,0;-1.9711,-.9898,0;-2.6694,-.8786,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-.2969,-1.9374,0;-.5015,2.0426,0;-.1932,-2.932,0;-1.1878,-3.0357,0;-.6387,-3.4811,0;
Duplicates	ChEBI43644_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43644_p7.sdf