CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08571 (8185)

Formula C₉H₁₀N₂O₄

MW 210.19

InChIKey CALDTVBHJMBRTM-YWZGMMCPNA-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 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 1.2852

PSA 112.65

MR 54.1414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.68403

PM7_Total_Energy_ev -2794.75219

PM7_Electronic_Energy_ev -15431.86378

PM7_Dipole_Debye 2.45007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 224.17

PM7_COSMO_Volue_cubic_ang 227.82

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.865565376500066

OPENEYE_Name 4-acetamido-3-amino-5-hydroxy-benzoic acid

SMILES c1c(cc(c(c1N)NC(=O)C)O)C(=O)O

Canonical_SMILES CC(=O)Nc1c(N)cc(cc1O)C(=O)O

InChI 1/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)/f/h11,14H

InChI_3D 1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)

AuxInfo 1/1/N:9,1,2,8,3,4,6,5,7,10,11,13,14,12,15/E:(14,15)/F:9,1,2,8,3,4,6,5,7,10,11,13,14,15,12/rA:25nCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;;s8;s4;s5s8;d7;d8;s6;s7;s1;s2;s9;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7328,-.0038,0;1.735,2.0001,0;-2.5995,.495,0;.8734,3.5027,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.3567,3.9313,0;3.0392,3.7463,0;2.8542,3.0638,0;2.1662,.2456,0;1.7321,-.5038,0;2.1673,1.7489,0;-.433,3.2604,0;-2.164,-1.2544,0;

Duplicates DB08571

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08571.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08571.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08571.sdf

Formula	C₉H₁₀N₂O₄
MW	210.19
InChIKey	CALDTVBHJMBRTM-YWZGMMCPNA-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	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	1.2852
PSA	112.65
MR	54.1414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.68403
PM7_Total_Energy_ev	-2794.75219
PM7_Electronic_Energy_ev	-15431.86378
PM7_Dipole_Debye	2.45007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	224.17
PM7_COSMO_Volue_cubic_ang	227.82
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.865565376500066
OPENEYE_Name	4-acetamido-3-amino-5-hydroxy-benzoic acid
SMILES	c1c(cc(c(c1N)NC(=O)C)O)C(=O)O
Canonical_SMILES	CC(=O)Nc1c(N)cc(cc1O)C(=O)O
InChI	1/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)/f/h11,14H
InChI_3D	1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
AuxInfo	1/1/N:9,1,2,8,3,4,6,5,7,10,11,13,14,12,15/E:(14,15)/F:9,1,2,8,3,4,6,5,7,10,11,13,14,15,12/rA:25nCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;;s8;s4;s5s8;d7;d8;s6;s7;s1;s2;s9;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7328,-.0038,0;1.735,2.0001,0;-2.5995,.495,0;.8734,3.5027,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.3567,3.9313,0;3.0392,3.7463,0;2.8542,3.0638,0;2.1662,.2456,0;1.7321,-.5038,0;2.1673,1.7489,0;-.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	DB08571
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08571.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08571.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08571.sdf