CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01724_p0 (1956)

Formula C₄H₁₁NO₂

MW 105.14

InChIKey MUVQIIBPDFTEKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP -0.6129

PSA 66.48

MR 26.373

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.10936

PM7_Total_Energy_ev -1416.77286

PM7_Electronic_Energy_ev -6157.05596

PM7_Dipole_Debye 1.64617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev 2.476

PM7_COSMO_Area_square_ang 145.36

PM7_COSMO_Volue_cubic_ang 140.01

PM7_Electron_Affinity_ev -2.476

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 12.248

PM7_Global_Hardness_ev 6.124

PM7_Global_Softness_ev 0.16329196603527107

PM7_Chemical_Potential_ev -3.648

PM7_Electronigativity_ev 3.648

PM7_Back_Donation_Energy_ev -1.531

PM7_Electrophilicity_ev 1.086536903984324

OPENEYE_Name (2~{R},3~{R})-2-aminobutane-1,3-diol

SMILES CC(C(CO)N)O

Canonical_SMILES OC[C@H]([C@H](O)C)N

InChI 1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3

InChI_3D 1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1

AuxInfo 1/0/N:1,2,4,3,5,6,7/rA:18cCCCCNOOHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s1;s1;s1;s2;s2;s3;s4;s5;s5;s6;s7;/rC:;0,3,0;0,2,0;0,1,0;1,2,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;-.5,2,0;.5,1,0;1.25,2.433,0;1.25,1.567,0;-.433,4.25,0;-1.25,.567,0;

Duplicates DB01724_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p0.sdf

Formula	C₄H₁₁NO₂
MW	105.14
InChIKey	MUVQIIBPDFTEKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	-0.6129
PSA	66.48
MR	26.373
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.10936
PM7_Total_Energy_ev	-1416.77286
PM7_Electronic_Energy_ev	-6157.05596
PM7_Dipole_Debye	1.64617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	2.476
PM7_COSMO_Area_square_ang	145.36
PM7_COSMO_Volue_cubic_ang	140.01
PM7_Electron_Affinity_ev	-2.476
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	12.248
PM7_Global_Hardness_ev	6.124
PM7_Global_Softness_ev	0.16329196603527107
PM7_Chemical_Potential_ev	-3.648
PM7_Electronigativity_ev	3.648
PM7_Back_Donation_Energy_ev	-1.531
PM7_Electrophilicity_ev	1.086536903984324
OPENEYE_Name	(2~{R},3~{R})-2-aminobutane-1,3-diol
SMILES	CC(C(CO)N)O
Canonical_SMILES	OC[C@H]([C@H](O)C)N
InChI	1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3
InChI_3D	1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1
AuxInfo	1/0/N:1,2,4,3,5,6,7/rA:18cCCCCNOOHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s1;s1;s1;s2;s2;s3;s4;s5;s5;s6;s7;/rC:;0,3,0;0,2,0;0,1,0;1,2,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;-.5,2,0;.5,1,0;1.25,2.433,0;1.25,1.567,0;-.433,4.25,0;-1.25,.567,0;
Duplicates	DB01724_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p0.sdf