CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00148_s0_p7 (58)

Formula C₄H₉N₃O₂

MW 131.13

InChIKey CVSVTCORWBXHQV-QIWMFFDDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.93

logP -0.0895

PSA 92.58

MR 33.2706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.64009

PM7_Total_Energy_ev -1761.22555

PM7_Electronic_Energy_ev -8159.65155

PM7_Dipole_Debye 12.18681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 156.85

PM7_COSMO_Volue_cubic_ang 153.99

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.4335702633418785

OPENEYE_Name 2-[[amino(azaniumylidene)methyl]-methyl-amino]acetate

SMILES C(=O)(CN(C(=[NH2+])N)C)[O-]

Canonical_SMILES OC(=O)CN(C(=[NH2])N)C

InChI 1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5-6H2

InChI_3D 1S/C4H10N3O2/c1-7(4(5)6)2-3(8)9/h2,5-6H2,1H3,(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:m/E:m/rA:18nCCCCN+NNOO-HHHHHHHHH/rB:;;s1;d2;s2;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s5;s6;s6;s5;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-.866,0;-2.5,-2.5981,0;-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;-3,-.866,0;-3,-2.5981,0;-2.25,-3.0311,0;-2.25,-.433,0;

Duplicates DB00148_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p7.sdf

Formula	C₄H₉N₃O₂
MW	131.13
InChIKey	CVSVTCORWBXHQV-QIWMFFDDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.93
logP	-0.0895
PSA	92.58
MR	33.2706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.64009
PM7_Total_Energy_ev	-1761.22555
PM7_Electronic_Energy_ev	-8159.65155
PM7_Dipole_Debye	12.18681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	156.85
PM7_COSMO_Volue_cubic_ang	153.99
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.4335702633418785
OPENEYE_Name	2-[[amino(azaniumylidene)methyl]-methyl-amino]acetate
SMILES	C(=O)(CN(C(=[NH2+])N)C)[O-]
Canonical_SMILES	OC(=O)CN(C(=[NH2])N)C
InChI	1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5-6H2
InChI_3D	1S/C4H10N3O2/c1-7(4(5)6)2-3(8)9/h2,5-6H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:m/E:m/rA:18nCCCCN+NNOO-HHHHHHHHH/rB:;;s1;d2;s2;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s5;s6;s6;s5;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-.866,0;-2.5,-2.5981,0;-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;-3,-.866,0;-3,-2.5981,0;-2.25,-3.0311,0;-2.25,-.433,0;
Duplicates	DB00148_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00148_s0_p7.sdf