CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196585_t0 (2539390)

Formula C₁₂H₁₃N₅O₄

MW 291.27

InChIKey VFFKSLINKINZQZ-UJZKQWPENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 4

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 -0.44

logP 0.3534

PSA 130.23

MR 70.366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.379

PM7_Total_Energy_ev -3760.45361

PM7_Electronic_Energy_ev -24060.81336

PM7_Dipole_Debye 3.64431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 305.66

PM7_COSMO_Volue_cubic_ang 322.23

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.9305

PM7_Electronigativity_ev 5.9305

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 4.19849949265847

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

SMILES c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCC(=O)O

Canonical_SMILES OC(=O)CCCNC(=O)c1cnc(nc1O)n1cccn1

InChI 1/C12H13N5O4/c18-9(19)3-1-4-13-10(20)8-7-14-12(16-11(8)21)17-6-2-5-15-17/h2,5-7H,1,3-4H2,(H,13,20)(H,18,19)(H,14,16,21)/f/h13,18,21H

InChI_3D 1S/C12H13N5O4/c18-9(19)3-1-4-13-10(20)8-7-14-12(16-11(8)21)17-6-2-5-15-17/h2,5-7H,1,3-4H2,(H,13,20)(H,18,19)(H,14,16,21)

AuxInfo 1/1/N:11,1,10,12,2,4,3,5,9,8,6,7,17,13,14,15,16,19,21,18,20/E:(18,19)/F:11,1,10,12,2,4,3,5,9,8,6,7,17,13,14,15,16,21,19,18,20/rA:34nCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s3d7;d2;d6s7;s4s7s14;s8s12;d8;d9;s6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s17;s20;s21;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-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;-5.192,-3.0072,0;.8674,-1.4976,0;-4.3239,-4.506,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;1.3004,-1.7476,0;-4.7566,-4.7566,0;

Duplicates CHEMBL5196585_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t0.sdf

Formula	C₁₂H₁₃N₅O₄
MW	291.27
InChIKey	VFFKSLINKINZQZ-UJZKQWPENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	4
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	-0.44
logP	0.3534
PSA	130.23
MR	70.366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.379
PM7_Total_Energy_ev	-3760.45361
PM7_Electronic_Energy_ev	-24060.81336
PM7_Dipole_Debye	3.64431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	305.66
PM7_COSMO_Volue_cubic_ang	322.23
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.9305
PM7_Electronigativity_ev	5.9305
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	4.19849949265847
OPENEYE_Name	4-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]butanoic acid
SMILES	c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCC(=O)O
Canonical_SMILES	OC(=O)CCCNC(=O)c1cnc(nc1O)n1cccn1
InChI	1/C12H13N5O4/c18-9(19)3-1-4-13-10(20)8-7-14-12(16-11(8)21)17-6-2-5-15-17/h2,5-7H,1,3-4H2,(H,13,20)(H,18,19)(H,14,16,21)/f/h13,18,21H
InChI_3D	1S/C12H13N5O4/c18-9(19)3-1-4-13-10(20)8-7-14-12(16-11(8)21)17-6-2-5-15-17/h2,5-7H,1,3-4H2,(H,13,20)(H,18,19)(H,14,16,21)
AuxInfo	1/1/N:11,1,10,12,2,4,3,5,9,8,6,7,17,13,14,15,16,19,21,18,20/E:(18,19)/F:11,1,10,12,2,4,3,5,9,8,6,7,17,13,14,15,16,21,19,18,20/rA:34nCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s3d7;d2;d6s7;s4s7s14;s8s12;d8;d9;s6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s17;s20;s21;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-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;-5.192,-3.0072,0;.8674,-1.4976,0;-4.3239,-4.506,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;1.3004,-1.7476,0;-4.7566,-4.7566,0;
Duplicates	CHEMBL5196585_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t0.sdf