CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02751_p7 (3022)

Formula C₃H₇N₃O₂

MW 117.11

InChIKey BPMFZUMJYQTVII-CPFMGNIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.11

logP -0.0408

PSA 113.19

MR 28.3693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.38895

PM7_Total_Energy_ev -1611.14219

PM7_Electronic_Energy_ev -6576.6621

PM7_Dipole_Debye 15.31557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 146.91

PM7_COSMO_Volue_cubic_ang 133.66

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.705635838150289

OPENEYE_Name 2-(diaminomethyleneammonio)acetate

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

Canonical_SMILES OC(=O)C[NH]=C(N)N

InChI 1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h6H,4-5H2

InChI_3D 1S/C3H8N3O2/c4-3(5)6-1-2(7)8/h6H,1,4-5H2,(H,7,8)

AuxInfo 1/1/N:3,1,2,5,6,4,7,8/E:(4,5)(7,8)/F:m/E:m/rA:15nCCCN+NNOO-HHHHHHH/rB:;s1;d2s3;s2;s2;d1;s1;s3;s3;s5;s5;s6;s6;s4;/rC:;-2,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;-2.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.0311,0;-3,-2.5981,0;-3,-.866,0;-2.25,-.433,0;-.75,-2.1651,0;

Duplicates DB02751_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p7.sdf

Formula	C₃H₇N₃O₂
MW	117.11
InChIKey	BPMFZUMJYQTVII-CPFMGNIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.11
logP	-0.0408
PSA	113.19
MR	28.3693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.38895
PM7_Total_Energy_ev	-1611.14219
PM7_Electronic_Energy_ev	-6576.6621
PM7_Dipole_Debye	15.31557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	146.91
PM7_COSMO_Volue_cubic_ang	133.66
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.705635838150289
OPENEYE_Name	2-(diaminomethyleneammonio)acetate
SMILES	C(=O)(C[NH+]=C(N)N)[O-]
Canonical_SMILES	OC(=O)C[NH]=C(N)N
InChI	1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h6H,4-5H2
InChI_3D	1S/C3H8N3O2/c4-3(5)6-1-2(7)8/h6H,1,4-5H2,(H,7,8)
AuxInfo	1/1/N:3,1,2,5,6,4,7,8/E:(4,5)(7,8)/F:m/E:m/rA:15nCCCN+NNOO-HHHHHHH/rB:;s1;d2s3;s2;s2;d1;s1;s3;s3;s5;s5;s6;s6;s4;/rC:;-2,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;-2.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.0311,0;-3,-2.5981,0;-3,-.866,0;-2.25,-.433,0;-.75,-2.1651,0;
Duplicates	DB02751_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p7.sdf