CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198508 (2541427)

Formula C₁₃H₁₁N₃O₄

MW 273.25

InChIKey VJRFDVJHTLDJCT-NMHRWYTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 1.0545

PSA 112.41

MR 69.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.50413

PM7_Total_Energy_ev -3484.51713

PM7_Electronic_Energy_ev -21918.26364

PM7_Dipole_Debye 1.85474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 284.85

PM7_COSMO_Volue_cubic_ang 306.7

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.4902597911227153

OPENEYE_Name 2-[[3-hydroxy-6-(3-pyridyl)pyridine-2-carbonyl]amino]acetic acid

SMILES c1cc(cnc1)c2ccc(c(n2)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1nc(ccc1O)c1cccnc1

InChI 1/C13H11N3O4/c17-10-4-3-9(8-2-1-5-14-6-8)16-12(10)13(20)15-7-11(18)19/h1-6,17H,7H2,(H,15,20)(H,18,19)/f/h15,18H

InChI_3D 1S/C13H11N3O4/c17-10-4-3-9(8-2-1-5-14-6-8)16-12(10)13(20)15-7-11(18)19/h1-6,17H,7H2,(H,15,20)(H,18,19)

AuxInfo 1/1/N:1,2,4,3,5,6,13,7,9,8,12,10,11,14,16,15,19,18,20,17/E:(18,19)/F:1,2,4,3,5,6,13,7,9,8,12,10,11,14,16,15,19,20,18,17/rA:31nCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;s3;s4s7;d8;s10;;s12;d5s6;d9s10;s11s13;d11;d12;s8;s12;s1;s2;s3;s4;s5;s6;s13;s13;s16;s19;s20;/rC:-.8675,.4975,0;;2.5937,-1.5103,0;1.7284,-1.0089,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0166,0;1.7328,-.0038,0;3.4678,-.0114,0;4.3375,.4822,0;6.0842,2.4694,0;5.2145,1.9758,0;0,2.0104,0;2.6025,.5001,0;4.3448,1.4822,0;5.1998,-.0241,0;6.9465,1.9631,0;4.3264,-1.5216,0;6.0915,3.4694,0;-1.3001,.2469,0;0,-.5,0;2.5915,-2.0103,0;1.2946,-1.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4613,1.541,0;4.9677,2.4107,0;3.9136,1.7354,0;4.7609,-1.2742,0;6.5264,3.7162,0;

Duplicates CHEMBL5198508

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198508.sdf

Formula	C₁₃H₁₁N₃O₄
MW	273.25
InChIKey	VJRFDVJHTLDJCT-NMHRWYTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	1.0545
PSA	112.41
MR	69.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.50413
PM7_Total_Energy_ev	-3484.51713
PM7_Electronic_Energy_ev	-21918.26364
PM7_Dipole_Debye	1.85474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	284.85
PM7_COSMO_Volue_cubic_ang	306.7
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.4902597911227153
OPENEYE_Name	2-[[3-hydroxy-6-(3-pyridyl)pyridine-2-carbonyl]amino]acetic acid
SMILES	c1cc(cnc1)c2ccc(c(n2)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1nc(ccc1O)c1cccnc1
InChI	1/C13H11N3O4/c17-10-4-3-9(8-2-1-5-14-6-8)16-12(10)13(20)15-7-11(18)19/h1-6,17H,7H2,(H,15,20)(H,18,19)/f/h15,18H
InChI_3D	1S/C13H11N3O4/c17-10-4-3-9(8-2-1-5-14-6-8)16-12(10)13(20)15-7-11(18)19/h1-6,17H,7H2,(H,15,20)(H,18,19)
AuxInfo	1/1/N:1,2,4,3,5,6,13,7,9,8,12,10,11,14,16,15,19,18,20,17/E:(18,19)/F:1,2,4,3,5,6,13,7,9,8,12,10,11,14,16,15,19,20,18,17/rA:31nCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;s3;s4s7;d8;s10;;s12;d5s6;d9s10;s11s13;d11;d12;s8;s12;s1;s2;s3;s4;s5;s6;s13;s13;s16;s19;s20;/rC:-.8675,.4975,0;;2.5937,-1.5103,0;1.7284,-1.0089,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0166,0;1.7328,-.0038,0;3.4678,-.0114,0;4.3375,.4822,0;6.0842,2.4694,0;5.2145,1.9758,0;0,2.0104,0;2.6025,.5001,0;4.3448,1.4822,0;5.1998,-.0241,0;6.9465,1.9631,0;4.3264,-1.5216,0;6.0915,3.4694,0;-1.3001,.2469,0;0,-.5,0;2.5915,-2.0103,0;1.2946,-1.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4613,1.541,0;4.9677,2.4107,0;3.9136,1.7354,0;4.7609,-1.2742,0;6.5264,3.7162,0;
Duplicates	CHEMBL5198508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198508.sdf