CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02018_s0_p0 (2270)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey ZXBYWYQEQQBMBT-MAQAOXQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.9669

PSA 104.24

MR 54.2579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.69328

PM7_Total_Energy_ev -2620.80875

PM7_Electronic_Energy_ev -14119.89618

PM7_Dipole_Debye 2.87521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 233.27

PM7_COSMO_Volue_cubic_ang 240.63

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 3.185649082035789

OPENEYE_Name 3-(4-carbamimidoylphenyl)-2-oxo-propanoic acid

SMILES c1cc(ccc1C(=N)N)CC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)Cc1ccc(cc1)C(=N)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/h11,14H,12H2

InChI_3D 1S/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)

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:3,4,1,2,10,6,5,8,7,9,11,12,13,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6s8;w7;s7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s12;s12;s15;/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;1.299,-1.25,0;.866,-2,0;1.299,5.7604,0;

Duplicates DB02018_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p0.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	ZXBYWYQEQQBMBT-MAQAOXQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.9669
PSA	104.24
MR	54.2579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.69328
PM7_Total_Energy_ev	-2620.80875
PM7_Electronic_Energy_ev	-14119.89618
PM7_Dipole_Debye	2.87521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	233.27
PM7_COSMO_Volue_cubic_ang	240.63
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	3.185649082035789
OPENEYE_Name	3-(4-carbamimidoylphenyl)-2-oxo-propanoic acid
SMILES	c1cc(ccc1C(=N)N)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Cc1ccc(cc1)C(=N)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/h11,14H,12H2
InChI_3D	1S/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)
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:3,4,1,2,10,6,5,8,7,9,11,12,13,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6s8;w7;s7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s12;s12;s15;/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;1.299,-1.25,0;.866,-2,0;1.299,5.7604,0;
Duplicates	DB02018_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02018_s0_p0.sdf