CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02459_s0_p7 (2729)

Formula C₈H₉N₃O₂

MW 179.18

InChIKey SXTSBZBQQRIYCU-YOYOBYSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

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 -0.2

logP 1.7774

PSA 101.37

MR 49.9678

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.98949

PM7_Total_Energy_ev -2250.95687

PM7_Electronic_Energy_ev -11635.42726

PM7_Dipole_Debye 28.83261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.666

PM7_LUMO_Energy_ev -2.084

PM7_COSMO_Area_square_ang 204.77

PM7_COSMO_Volue_cubic_ang 205.27

PM7_Electron_Affinity_ev 2.084

PM7_Ionization_Energy_ev 7.666

PM7_Energy_Gap_ev 5.582

PM7_Global_Hardness_ev 2.791

PM7_Global_Softness_ev 0.35829451809387314

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.69775

PM7_Electrophilicity_ev 4.257546578287352

OPENEYE_Name 4-[[amino(azaniumylidene)methyl]amino]benzoate

SMILES c1cc(ccc1C(=O)[O-])NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(cc1)C(=O)O

InChI 1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h11H,9-10H2

InChI_3D 1S/C8H10N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4,11H,9-10H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:m/rA:22nCCCCCCCCN+NNOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d8;s8;s6s8;d7;s7;s1;s2;s3;s4;s9;s10;s10;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,3.2604,0;

Duplicates DB02459_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p7.sdf

Formula	C₈H₉N₃O₂
MW	179.18
InChIKey	SXTSBZBQQRIYCU-YOYOBYSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
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	-0.2
logP	1.7774
PSA	101.37
MR	49.9678
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.98949
PM7_Total_Energy_ev	-2250.95687
PM7_Electronic_Energy_ev	-11635.42726
PM7_Dipole_Debye	28.83261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.666
PM7_LUMO_Energy_ev	-2.084
PM7_COSMO_Area_square_ang	204.77
PM7_COSMO_Volue_cubic_ang	205.27
PM7_Electron_Affinity_ev	2.084
PM7_Ionization_Energy_ev	7.666
PM7_Energy_Gap_ev	5.582
PM7_Global_Hardness_ev	2.791
PM7_Global_Softness_ev	0.35829451809387314
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.69775
PM7_Electrophilicity_ev	4.257546578287352
OPENEYE_Name	4-[[amino(azaniumylidene)methyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)[O-])NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(cc1)C(=O)O
InChI	1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h11H,9-10H2
InChI_3D	1S/C8H10N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4,11H,9-10H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:m/rA:22nCCCCCCCCN+NNOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d8;s8;s6s8;d7;s7;s1;s2;s3;s4;s9;s10;s10;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,3.2604,0;
Duplicates	DB02459_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p7.sdf