CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02268 (2528)

Formula C₉H₁₀N₂O₃

MW 194.19

InChIKey MJMLUICFHWSBQZ-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 1.5796

PSA 92.42

MR 52.1184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.64844

PM7_Total_Energy_ev -2499.43623

PM7_Electronic_Energy_ev -13376.49381

PM7_Dipole_Debye 4.71676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 219.01

PM7_COSMO_Volue_cubic_ang 221.71

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.833985405133367

OPENEYE_Name 4-acetamido-3-amino-benzoic acid

SMILES c1cc(c(cc1C(=O)O)N)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1N)C(=O)O

InChI 1/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:9,1,2,3,8,4,6,5,7,10,11,13,12,14/E:(13,14)/F:9,1,2,3,8,4,6,5,7,10,11,13,14,12/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s6;s5s8;d7;d8;s7;s1;s2;s3;s9;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;0,3.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-2.5966,.4976,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-.433,3.2604,0;.433,3.2604,0;-1.7365,2.5001,0;3.0322,.2444,0;

Duplicates DB02268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02268.sdf

Formula	C₉H₁₀N₂O₃
MW	194.19
InChIKey	MJMLUICFHWSBQZ-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	1.5796
PSA	92.42
MR	52.1184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.64844
PM7_Total_Energy_ev	-2499.43623
PM7_Electronic_Energy_ev	-13376.49381
PM7_Dipole_Debye	4.71676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	219.01
PM7_COSMO_Volue_cubic_ang	221.71
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.833985405133367
OPENEYE_Name	4-acetamido-3-amino-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)N)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1N)C(=O)O
InChI	1/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,8,4,6,5,7,10,11,13,12,14/E:(13,14)/F:9,1,2,3,8,4,6,5,7,10,11,13,14,12/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s6;s5s8;d7;d8;s7;s1;s2;s3;s9;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;0,3.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-2.5966,.4976,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-.433,3.2604,0;.433,3.2604,0;-1.7365,2.5001,0;3.0322,.2444,0;
Duplicates	DB02268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02268.sdf