CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37081_s0_p0 (12003)

Formula C₄H₉NO₂

MW 103.12

InChIKey OQEBBZSWEGYTPG-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.08

logP 0.5086

PSA 63.32

MR 25.8212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.2481

PM7_Total_Energy_ev -1390.31699

PM7_Electronic_Energy_ev -5680.05792

PM7_Dipole_Debye 2.78387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 141.23

PM7_COSMO_Volue_cubic_ang 133.19

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 10.63

PM7_Global_Hardness_ev 5.315

PM7_Global_Softness_ev 0.18814675446848542

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.32875

PM7_Electrophilicity_ev 2.065719285042333

OPENEYE_Name (3~{R})-3-aminobutanoic acid

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

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

InChI 1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;s1;s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI37081_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	OQEBBZSWEGYTPG-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.08
logP	0.5086
PSA	63.32
MR	25.8212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.2481
PM7_Total_Energy_ev	-1390.31699
PM7_Electronic_Energy_ev	-5680.05792
PM7_Dipole_Debye	2.78387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	141.23
PM7_COSMO_Volue_cubic_ang	133.19
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	10.63
PM7_Global_Hardness_ev	5.315
PM7_Global_Softness_ev	0.18814675446848542
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.32875
PM7_Electrophilicity_ev	2.065719285042333
OPENEYE_Name	(3~{R})-3-aminobutanoic acid
SMILES	C(=O)(CC(C)N)O
Canonical_SMILES	C[C@H](CC(=O)O)N
InChI	1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;s1;s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI37081_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37081_s0_p0.sdf