CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02018_s0_p7 (2271)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey ZXBYWYQEQQBMBT-LLDOCCBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.1811

PSA 106.41

MR 55.2206

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.13966

PM7_Total_Energy_ev -2618.90492

PM7_Electronic_Energy_ev -14230.6913

PM7_Dipole_Debye 34.16164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.108

PM7_LUMO_Energy_ev -2.558

PM7_COSMO_Area_square_ang 232.44

PM7_COSMO_Volue_cubic_ang 242.08

PM7_Electron_Affinity_ev 2.558

PM7_Ionization_Energy_ev 7.108

PM7_Energy_Gap_ev 4.55

PM7_Global_Hardness_ev 2.275

PM7_Global_Softness_ev 0.43956043956043955

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -0.56875

PM7_Electrophilicity_ev 5.133601978021978

OPENEYE_Name 3-[4-[amino(azaniumylidene)methyl]phenyl]-2-oxo-propanoate

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

Canonical_SMILES OC(=O)C(=O)Cc1ccc(cc1)C(=[NH2])N

InChI 1/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)/f/h11-12H2

InChI_3D 1S/C10H11N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5,11-12H2,(H,14,15)

AuxInfo 1/1/N:3,4,1,2,10,6,5,8,7,9,11,12,13,14,15/E:(1,2)(3,4)(11,12)(14,15)/F:m/E:m/rA:25nCCCCCCCCCCN+NOOO-HHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6s8;d7;s7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s12;s12;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;.866,4.5104,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-.866,4.5104,0;1.7321,4.0104,0;.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.866,-2,0;-.866,-2,0;-1.299,-1.25,0;1.299,-1.25,0;

Duplicates DB02018_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p7.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	ZXBYWYQEQQBMBT-LLDOCCBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.1811
PSA	106.41
MR	55.2206
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.13966
PM7_Total_Energy_ev	-2618.90492
PM7_Electronic_Energy_ev	-14230.6913
PM7_Dipole_Debye	34.16164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.108
PM7_LUMO_Energy_ev	-2.558
PM7_COSMO_Area_square_ang	232.44
PM7_COSMO_Volue_cubic_ang	242.08
PM7_Electron_Affinity_ev	2.558
PM7_Ionization_Energy_ev	7.108
PM7_Energy_Gap_ev	4.55
PM7_Global_Hardness_ev	2.275
PM7_Global_Softness_ev	0.43956043956043955
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-0.56875
PM7_Electrophilicity_ev	5.133601978021978
OPENEYE_Name	3-[4-[amino(azaniumylidene)methyl]phenyl]-2-oxo-propanoate
SMILES	c1cc(ccc1C(=[NH2+])N)CC(=O)C(=O)[O-]
Canonical_SMILES	OC(=O)C(=O)Cc1ccc(cc1)C(=[NH2])N
InChI	1/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)/f/h11-12H2
InChI_3D	1S/C10H11N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5,11-12H2,(H,14,15)
AuxInfo	1/1/N:3,4,1,2,10,6,5,8,7,9,11,12,13,14,15/E:(1,2)(3,4)(11,12)(14,15)/F:m/E:m/rA:25nCCCCCCCCCCN+NOOO-HHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6s8;d7;s7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s12;s12;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;.866,4.5104,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-.866,4.5104,0;1.7321,4.0104,0;.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.866,-2,0;-.866,-2,0;-1.299,-1.25,0;1.299,-1.25,0;
Duplicates	DB02018_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p7.sdf