CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198070_t1 (2540981)

Formula C₁₆H₁₂N₅O₄

MW 338.3

InChIKey XHHPOPNXFDATJY-MFVUPDKYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 0.9747

PSA 129.97

MR 86.4222

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.43281

PM7_Total_Energy_ev -4239.32529

PM7_Electronic_Energy_ev -28563.3317

PM7_Dipole_Debye 31.59753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.152

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 348.02

PM7_COSMO_Volue_cubic_ang 371.6

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 5.152

PM7_Energy_Gap_ev 5.012

PM7_Global_Hardness_ev 2.506

PM7_Global_Softness_ev 0.39904229848363926

PM7_Chemical_Potential_ev -2.646

PM7_Electronigativity_ev 2.646

PM7_Back_Donation_Energy_ev -0.6265

PM7_Electrophilicity_ev 1.3969106145251398

OPENEYE_Name 4-[[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]methyl]benzoate

SMILES c1cc(ccc1C(=O)[O-])CNC(=O)c2cnc([nH]c2=O)n3cccn3

Canonical_SMILES O=C(c1cnc([nH]c1=O)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)/p-1/fC16H12N5O4/h17,20H/q-1

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:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s10;s9;s11;s7d13;d6;s12s13;s8s13s18;s14s16;d14;d15;d12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s21;/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;.8674,-.4976,0;2.7108,2.4983,0;-4.3343,-3.5112,0;;-2.5946,-2.5036,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1996,-4.0124,0;-1.7293,-2.0024,0;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0663,-3.5136,0;-.8675,1.5026,0;-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;.8674,-.9976,0;2.3402,2.8338,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;.8674,2.0126,0;-.4306,-1.7506,0;

Duplicates CHEMBL5198070_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t1.sdf

Formula	C₁₆H₁₂N₅O₄
MW	338.3
InChIKey	XHHPOPNXFDATJY-MFVUPDKYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	0.9747
PSA	129.97
MR	86.4222
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.43281
PM7_Total_Energy_ev	-4239.32529
PM7_Electronic_Energy_ev	-28563.3317
PM7_Dipole_Debye	31.59753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.152
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	348.02
PM7_COSMO_Volue_cubic_ang	371.6
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	5.152
PM7_Energy_Gap_ev	5.012
PM7_Global_Hardness_ev	2.506
PM7_Global_Softness_ev	0.39904229848363926
PM7_Chemical_Potential_ev	-2.646
PM7_Electronigativity_ev	2.646
PM7_Back_Donation_Energy_ev	-0.6265
PM7_Electrophilicity_ev	1.3969106145251398
OPENEYE_Name	4-[[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]methyl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])CNC(=O)c2cnc([nH]c2=O)n3cccn3
Canonical_SMILES	O=C(c1cnc([nH]c1=O)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)/p-1/fC16H12N5O4/h17,20H/q-1
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:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s10;s9;s11;s7d13;d6;s12s13;s8s13s18;s14s16;d14;d15;d12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s21;/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;.8674,-.4976,0;2.7108,2.4983,0;-4.3343,-3.5112,0;;-2.5946,-2.5036,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1996,-4.0124,0;-1.7293,-2.0024,0;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0663,-3.5136,0;-.8675,1.5026,0;-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;.8674,-.9976,0;2.3402,2.8338,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;.8674,2.0126,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5198070_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198070_t1.sdf