CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02490_p0 (2761)

Formula C₄H₁₁N₃O₂

MW 133.15

InChIKey YNHURFGTTODJOO-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 -4.34

logP -0.3956

PSA 92.58

MR 31.4246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.6159

PM7_Total_Energy_ev -1788.54345

PM7_Electronic_Energy_ev -8539.1636

PM7_Dipole_Debye 2.86064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev 0.747

PM7_COSMO_Area_square_ang 164.34

PM7_COSMO_Volue_cubic_ang 163.67

PM7_Electron_Affinity_ev -0.747

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 1.904451183716678

OPENEYE_Name 2-[diaminomethyl(methyl)amino]acetic acid

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

Canonical_SMILES NC(N(CC(=O)O)C)N

InChI 1/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6)(8,9)/F:2,3,1,4,5,6,7,9,8/E:(5,6)/rA:20cCCCCNNNOOHHHHHHHHHHH/rB:;s1;;s4;s4;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;/rC:;-.5,-2.5981,0;-.5,-.866,0;-2,-1.7321,0;-2,-.7321,0;-3,-1.7321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-2,-2.2321,0;-1.567,-.4821,0;-2.433,-.4821,0;-3.25,-1.299,0;-3.25,-2.1651,0;-.25,1.299,0;

Duplicates DB02490_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p0.sdf

Formula	C₄H₁₁N₃O₂
MW	133.15
InChIKey	YNHURFGTTODJOO-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	-4.34
logP	-0.3956
PSA	92.58
MR	31.4246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.6159
PM7_Total_Energy_ev	-1788.54345
PM7_Electronic_Energy_ev	-8539.1636
PM7_Dipole_Debye	2.86064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	0.747
PM7_COSMO_Area_square_ang	164.34
PM7_COSMO_Volue_cubic_ang	163.67
PM7_Electron_Affinity_ev	-0.747
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	1.904451183716678
OPENEYE_Name	2-[diaminomethyl(methyl)amino]acetic acid
SMILES	C(=O)(CN(C)C(N)N)O
Canonical_SMILES	NC(N(CC(=O)O)C)N
InChI	1/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6)(8,9)/F:2,3,1,4,5,6,7,9,8/E:(5,6)/rA:20cCCCCNNNOOHHHHHHHHHHH/rB:;s1;;s4;s4;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;/rC:;-.5,-2.5981,0;-.5,-.866,0;-2,-1.7321,0;-2,-.7321,0;-3,-1.7321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-2,-2.2321,0;-1.567,-.4821,0;-2.433,-.4821,0;-3.25,-1.299,0;-3.25,-2.1651,0;-.25,1.299,0;
Duplicates	DB02490_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p0.sdf