CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198070_t0 (2540980)

Formula C₁₆H₁₃N₅O₄

MW 339.31

InChIKey XHHPOPNXFDATJY-PCSKMAHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.387

PSA 130.23

MR 85.6195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.27

PM7_Total_Energy_ev -4251.21521

PM7_Electronic_Energy_ev -29143.55458

PM7_Dipole_Debye 2.41758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.12

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 344.79

PM7_COSMO_Volue_cubic_ang 369.85

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 10.12

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -5.9335

PM7_Electronigativity_ev 5.9335

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 4.204756031291055

OPENEYE_Name 4-[[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]methyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)CNC(=O)c2cnc(nc2O)n3cccn3

Canonical_SMILES O=C(c1cnc(nc1O)n1cccn1)NCc1ccc(cc1)C(=O)O

InChI 1/C16H13N5O4/c22-13(17-8-10-2-4-11(5-3-10)15(24)25)12-9-18-16(20-14(12)23)21-7-1-6-19-21/h1-7,9H,8H2,(H,17,22)(H,24,25)(H,18,20,23)/f/h17,23-24H

InChI_3D 1S/C16H13N5O4/c22-13(17-8-10-2-4-11(5-3-10)15(24)25)12-9-18-16(20-14(12)23)21-7-1-6-19-21/h1-7,9H,8H2,(H,17,22)(H,24,25)(H,18,20,23)

AuxInfo 1/1/N:5,3,4,1,2,6,8,16,7,11,9,10,14,12,15,13,21,17,18,19,20,22,24,23,25/E:(2,3)(4,5)(24,25)/F:5,3,4,1,2,6,8,16,7,11,9,10,14,12,15,13,21,17,18,19,20,22,24,25,23/E:(2,3)(4,5)/rA:38nCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s10;s9;s11;s7d13;d6;d12s13;s8s13s18;s14s16;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;s24;s25;/rC:-4.3386,-2.5112,0;-3.469,-4.0125,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-4.3343,-3.5112,0;;-2.5946,-2.5036,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1996,-4.0124,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0663,-3.5136,0;.8674,-1.4976,0;-5.1982,-5.0124,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;1.3004,-1.7476,0;-5.6309,-5.263,0;

Duplicates CHEMBL5198070_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t0.sdf

Formula	C₁₆H₁₃N₅O₄
MW	339.31
InChIKey	XHHPOPNXFDATJY-PCSKMAHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.387
PSA	130.23
MR	85.6195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.27
PM7_Total_Energy_ev	-4251.21521
PM7_Electronic_Energy_ev	-29143.55458
PM7_Dipole_Debye	2.41758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.12
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	344.79
PM7_COSMO_Volue_cubic_ang	369.85
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	10.12
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-5.9335
PM7_Electronigativity_ev	5.9335
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	4.204756031291055
OPENEYE_Name	4-[[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]methyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)CNC(=O)c2cnc(nc2O)n3cccn3
Canonical_SMILES	O=C(c1cnc(nc1O)n1cccn1)NCc1ccc(cc1)C(=O)O
InChI	1/C16H13N5O4/c22-13(17-8-10-2-4-11(5-3-10)15(24)25)12-9-18-16(20-14(12)23)21-7-1-6-19-21/h1-7,9H,8H2,(H,17,22)(H,24,25)(H,18,20,23)/f/h17,23-24H
InChI_3D	1S/C16H13N5O4/c22-13(17-8-10-2-4-11(5-3-10)15(24)25)12-9-18-16(20-14(12)23)21-7-1-6-19-21/h1-7,9H,8H2,(H,17,22)(H,24,25)(H,18,20,23)
AuxInfo	1/1/N:5,3,4,1,2,6,8,16,7,11,9,10,14,12,15,13,21,17,18,19,20,22,24,23,25/E:(2,3)(4,5)(24,25)/F:5,3,4,1,2,6,8,16,7,11,9,10,14,12,15,13,21,17,18,19,20,22,24,25,23/E:(2,3)(4,5)/rA:38nCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s10;s9;s11;s7d13;d6;d12s13;s8s13s18;s14s16;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;s24;s25;/rC:-4.3386,-2.5112,0;-3.469,-4.0125,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-4.3343,-3.5112,0;;-2.5946,-2.5036,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1996,-4.0124,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0663,-3.5136,0;.8674,-1.4976,0;-5.1982,-5.0124,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;1.3004,-1.7476,0;-5.6309,-5.263,0;
Duplicates	CHEMBL5198070_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t0.sdf