CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16320_p7 (5558)

Formula C₄H₉NO₂

MW 103.12

InChIKey QCHPKSFMDHPSNR-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP -1.051

PSA 64.94

MR 27.0789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.36593

PM7_Total_Energy_ev -1388.02387

PM7_Electronic_Energy_ev -5764.49823

PM7_Dipole_Debye 17.10651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 139.01

PM7_COSMO_Volue_cubic_ang 131.73

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.3884235112936345

OPENEYE_Name (2~{R})-3-azaniumyl-2-methyl-propanoate

SMILES C(=O)(C(C)C[NH3+])[O-]

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

InChI 1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;;s1s2s3;s3;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;

Duplicates ChEBI16320_p7;ChEBI18188_p7;ChEBI27389_s0_p7;ChEBI33094_p7;ChEBI49096_s0_p7;ChEBI49097_p7;ChEBI57731;ChEBI58655;ChEBI142590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	QCHPKSFMDHPSNR-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	-1.051
PSA	64.94
MR	27.0789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.36593
PM7_Total_Energy_ev	-1388.02387
PM7_Electronic_Energy_ev	-5764.49823
PM7_Dipole_Debye	17.10651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	139.01
PM7_COSMO_Volue_cubic_ang	131.73
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.3884235112936345
OPENEYE_Name	(2~{R})-3-azaniumyl-2-methyl-propanoate
SMILES	C(=O)(C(C)C[NH3+])[O-]
Canonical_SMILES	C[C@@H](C(=O)O)C[NH3+]
InChI	1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;;s1s2s3;s3;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;
Duplicates	ChEBI16320_p7;ChEBI18188_p7;ChEBI27389_s0_p7;ChEBI33094_p7;ChEBI49096_s0_p7;ChEBI49097_p7;ChEBI57731;ChEBI58655;ChEBI142590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16320_p7.sdf