CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04802_p0 (5134)

Formula C₄H₁₀N₂O₂

MW 118.14

InChIKey SXGMVGOVILIERA-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -6.35

logP 0.1461

PSA 89.34

MR 28.5286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.99604

PM7_Total_Energy_ev -1589.74791

PM7_Electronic_Energy_ev -7111.68762

PM7_Dipole_Debye 1.77046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 151.62

PM7_COSMO_Volue_cubic_ang 148.39

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 10.255

PM7_Global_Hardness_ev 5.1275

PM7_Global_Softness_ev 0.19502681618722575

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.281875

PM7_Electrophilicity_ev 2.399469551438323

OPENEYE_Name (2~{R},3~{R})-2,3-diaminobutanoic acid

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

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

InChI 1/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3-/m1/s1

AuxInfo 1/1/N:2,4,3,1,6,5,7,8/E:(7,8)/F:2,4,3,1,6,5,8,7/rA:18cCCCCNNOOHHHHHHHHHH/rB:;s1;s2s3;s3;s4;d1;s1;s2;s2;s2;s3;s4;s5;s5;s6;s6;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.634,-2.2321,0;.116,-2.6651,0;-.25,1.299,0;

Duplicates DB04802_p0;DB04804_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p0.sdf

Formula	C₄H₁₀N₂O₂
MW	118.14
InChIKey	SXGMVGOVILIERA-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-6.35
logP	0.1461
PSA	89.34
MR	28.5286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.99604
PM7_Total_Energy_ev	-1589.74791
PM7_Electronic_Energy_ev	-7111.68762
PM7_Dipole_Debye	1.77046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	151.62
PM7_COSMO_Volue_cubic_ang	148.39
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	10.255
PM7_Global_Hardness_ev	5.1275
PM7_Global_Softness_ev	0.19502681618722575
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.281875
PM7_Electrophilicity_ev	2.399469551438323
OPENEYE_Name	(2~{R},3~{R})-2,3-diaminobutanoic acid
SMILES	C(=O)(C(C(C)N)N)O
Canonical_SMILES	C[C@H]([C@H](C(=O)O)N)N
InChI	1/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3-/m1/s1
AuxInfo	1/1/N:2,4,3,1,6,5,7,8/E:(7,8)/F:2,4,3,1,6,5,8,7/rA:18cCCCCNNOOHHHHHHHHHH/rB:;s1;s2s3;s3;s4;d1;s1;s2;s2;s2;s3;s4;s5;s5;s6;s6;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.634,-2.2321,0;.116,-2.6651,0;-.25,1.299,0;
Duplicates	DB04802_p0;DB04804_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p0.sdf