CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5588_s0 (2374)

Formula C₄H₉NO₂

MW 103.12

InChIKey OOHIGOIEQKKEPK-GLFQYTTQNA-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 -0.67

logP -0.0571

PSA 63.32

MR 25.4112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.10777

PM7_Total_Energy_ev -1390.58394

PM7_Electronic_Energy_ev -5705.09104

PM7_Dipole_Debye 4.97362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev 1.057

PM7_COSMO_Area_square_ang 141.02

PM7_COSMO_Volue_cubic_ang 131.3

PM7_Electron_Affinity_ev -1.057

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 11.569

PM7_Global_Hardness_ev 5.7845

PM7_Global_Softness_ev 0.17287578874578616

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.446125

PM7_Electrophilicity_ev 1.9318226510502203

OPENEYE_Name (3~{S})-3-hydroxybutanamide

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

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

InChI 1/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/f/h5H2

InChI_3D 1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,7,6/F:m/rA:16cCCCCNOOHHHHHHHHH/rB:;s1;s2s3;s1;d1;s4;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.866,-1.2321,0;-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;-.25,1.299,0;-1,.866,0;-2.299,-1.4821,0;

Duplicates ChEBI5588_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5588_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5588_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5588_s0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	OOHIGOIEQKKEPK-GLFQYTTQNA-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	-0.67
logP	-0.0571
PSA	63.32
MR	25.4112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.10777
PM7_Total_Energy_ev	-1390.58394
PM7_Electronic_Energy_ev	-5705.09104
PM7_Dipole_Debye	4.97362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	1.057
PM7_COSMO_Area_square_ang	141.02
PM7_COSMO_Volue_cubic_ang	131.3
PM7_Electron_Affinity_ev	-1.057
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	11.569
PM7_Global_Hardness_ev	5.7845
PM7_Global_Softness_ev	0.17287578874578616
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.446125
PM7_Electrophilicity_ev	1.9318226510502203
OPENEYE_Name	(3~{S})-3-hydroxybutanamide
SMILES	C(=O)(CC(C)O)N
Canonical_SMILES	C[C@@H](CC(=O)N)O
InChI	1/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/f/h5H2
InChI_3D	1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,7,6/F:m/rA:16cCCCCNOOHHHHHHHHH/rB:;s1;s2s3;s1;d1;s4;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.866,-1.2321,0;-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;-.25,1.299,0;-1,.866,0;-2.299,-1.4821,0;
Duplicates	ChEBI5588_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5588_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5588_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5588_s0.sdf