CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01025 (1201)

Formula C₁₆H₁₄N₂O₄

MW 298.3

InChIKey SGRYPYWGNKJSDL-XFDRBGHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 3.3262

PSA 106.42

MR 83.7287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.74202

PM7_Total_Energy_ev -3708.29776

PM7_Electronic_Energy_ev -25351.40154

PM7_Dipole_Debye 2.10571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 304.11

PM7_COSMO_Volue_cubic_ang 332.16

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.311251890359168

OPENEYE_Name 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid

SMILES c1cc2c(cc1C(C)C)c(=O)c3cc(c(nc3o2)N)C(=O)O

Canonical_SMILES CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C

InChI 1/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/f/h20H,17H2

InChI_3D 1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

AuxInfo 1/1/N:14,15,1,2,4,3,16,8,6,5,7,9,12,10,11,13,18,17,19,20,22,21/E:(1,2)(20,21)/F:14,15,1,2,4,3,16,8,6,5,7,9,12,10,11,13,18,17,19,22,20,21/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3;s1d4;s2d6;d7;s5;s5s6;s7;;;s8s14s15;s10d11;s10;d12;d13;s9s11;s13;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s18;s18;s22;/rC:5.2158,-1.0053,0;4.3422,-1.5068,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;;5.2154,.0028,0;3.4738,-1.0059,0;0,-1.0057,0;1.7371,-1.0057,0;2.6012,.5067,0;-.8675,.4975,0;5.5824,1.3686,0;6.5812,-.3642,0;6.0818,.5022,0;.8679,-1.5033,0;-.8653,-1.507,0;2.5985,1.5067,0;-.8704,1.4975,0;2.6038,-1.5046,0;-1.732,-.0051,0;5.6486,-1.2557,0;4.3417,-2.0068,0;.8679,1.0079,0;4.3406,1.0094,0;5.1492,1.1189,0;6.0155,1.6183,0;5.3327,1.8018,0;7.0144,-.1145,0;6.148,-.6139,0;6.8309,-.7973,0;6.5149,.7519,0;-.8645,-2.007,0;-1.2987,-1.2577,0;-2.1658,.2436,0;

Duplicates DB01025

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01025.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01025.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01025.sdf

Formula	C₁₆H₁₄N₂O₄
MW	298.3
InChIKey	SGRYPYWGNKJSDL-XFDRBGHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	3.3262
PSA	106.42
MR	83.7287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.74202
PM7_Total_Energy_ev	-3708.29776
PM7_Electronic_Energy_ev	-25351.40154
PM7_Dipole_Debye	2.10571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	304.11
PM7_COSMO_Volue_cubic_ang	332.16
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.311251890359168
OPENEYE_Name	2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid
SMILES	c1cc2c(cc1C(C)C)c(=O)c3cc(c(nc3o2)N)C(=O)O
Canonical_SMILES	CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C
InChI	1/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/f/h20H,17H2
InChI_3D	1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
AuxInfo	1/1/N:14,15,1,2,4,3,16,8,6,5,7,9,12,10,11,13,18,17,19,20,22,21/E:(1,2)(20,21)/F:14,15,1,2,4,3,16,8,6,5,7,9,12,10,11,13,18,17,19,22,20,21/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3;s1d4;s2d6;d7;s5;s5s6;s7;;;s8s14s15;s10d11;s10;d12;d13;s9s11;s13;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s18;s18;s22;/rC:5.2158,-1.0053,0;4.3422,-1.5068,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;;5.2154,.0028,0;3.4738,-1.0059,0;0,-1.0057,0;1.7371,-1.0057,0;2.6012,.5067,0;-.8675,.4975,0;5.5824,1.3686,0;6.5812,-.3642,0;6.0818,.5022,0;.8679,-1.5033,0;-.8653,-1.507,0;2.5985,1.5067,0;-.8704,1.4975,0;2.6038,-1.5046,0;-1.732,-.0051,0;5.6486,-1.2557,0;4.3417,-2.0068,0;.8679,1.0079,0;4.3406,1.0094,0;5.1492,1.1189,0;6.0155,1.6183,0;5.3327,1.8018,0;7.0144,-.1145,0;6.148,-.6139,0;6.8309,-.7973,0;6.5149,.7519,0;-.8645,-2.007,0;-1.2987,-1.2577,0;-2.1658,.2436,0;
Duplicates	DB01025
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01025.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01025.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01025.sdf