CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02971_p0 (3255)

Formula C₆H₁₄N₂O₃

MW 162.19

InChIKey FDDYPVBIHWFLOI-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.55

logP 0.1643

PSA 98.57

MR 39.2276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.59724

PM7_Total_Energy_ev -2184.29436

PM7_Electronic_Energy_ev -11006.56271

PM7_Dipole_Debye 1.04444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 207.64

PM7_COSMO_Volue_cubic_ang 204.38

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.079

PM7_Global_Hardness_ev 5.0395

PM7_Global_Softness_ev 0.19843238416509573

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.259875

PM7_Electrophilicity_ev 2.213657332076595

OPENEYE_Name (2~{S})-2-amino-4-(2-aminoethoxy)butanoic acid

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

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

InChI 1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9,11/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2;s3;s6;d1;s1;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-.5,-.866,0;-3.5,-6.0622,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.933,-.616,0;-3.25,-6.4952,0;-4,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates DB02971_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p0.sdf

Formula	C₆H₁₄N₂O₃
MW	162.19
InChIKey	FDDYPVBIHWFLOI-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.55
logP	0.1643
PSA	98.57
MR	39.2276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.59724
PM7_Total_Energy_ev	-2184.29436
PM7_Electronic_Energy_ev	-11006.56271
PM7_Dipole_Debye	1.04444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	207.64
PM7_COSMO_Volue_cubic_ang	204.38
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.079
PM7_Global_Hardness_ev	5.0395
PM7_Global_Softness_ev	0.19843238416509573
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.259875
PM7_Electrophilicity_ev	2.213657332076595
OPENEYE_Name	(2~{S})-2-amino-4-(2-aminoethoxy)butanoic acid
SMILES	C(=O)(C(CCOCCN)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCOCCN
InChI	1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9,11/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2;s3;s6;d1;s1;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-.5,-.866,0;-3.5,-6.0622,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.933,-.616,0;-3.25,-6.4952,0;-4,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	DB02971_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p0.sdf