CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02490_p7 (2762)

Formula C₄H₁₁N₃O₂

MW 133.15

InChIKey YNHURFGTTODJOO-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

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 -3.63

logP -1.8127

PSA 93.78

MR 32.6823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.94799

PM7_Total_Energy_ev -1786.94854

PM7_Electronic_Energy_ev -8708.38636

PM7_Dipole_Debye 10.80728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 161

PM7_COSMO_Volue_cubic_ang 162.08

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.669468092252575

OPENEYE_Name 2-[(~{R})-diaminomethyl(methyl)ammonio]acetate

SMILES C(=O)(C[NH+](C)C(N)N)[O-]

Canonical_SMILES NC([N@@H+](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/h7H

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

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6)(8,9)/F:m/E:m/rA:20cCCCCNNN+OO-HHHHHHHHHHH/rB:;s1;;s4;s4;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-2.366,-1.5981,0;-2.799,-2.3481,0;-2.5,-3.4641,0;-1.75,-3.8971,0;-1.433,-1.4821,0;

Duplicates DB02490_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p7.sdf

Formula	C₄H₁₁N₃O₂
MW	133.15
InChIKey	YNHURFGTTODJOO-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
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	-3.63
logP	-1.8127
PSA	93.78
MR	32.6823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.94799
PM7_Total_Energy_ev	-1786.94854
PM7_Electronic_Energy_ev	-8708.38636
PM7_Dipole_Debye	10.80728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	161
PM7_COSMO_Volue_cubic_ang	162.08
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.669468092252575
OPENEYE_Name	2-[(~{R})-diaminomethyl(methyl)ammonio]acetate
SMILES	C(=O)(C[NH+](C)C(N)N)[O-]
Canonical_SMILES	NC([N@@H+](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/h7H
InChI_3D	1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6)(8,9)/F:m/E:m/rA:20cCCCCNNN+OO-HHHHHHHHHHH/rB:;s1;;s4;s4;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-2.366,-1.5981,0;-2.799,-2.3481,0;-2.5,-3.4641,0;-1.75,-3.8971,0;-1.433,-1.4821,0;
Duplicates	DB02490_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02490_p7.sdf