CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196585_t1 (2539391)

Formula C₁₂H₁₂N₅O₄

MW 290.26

InChIKey VFFKSLINKINZQZ-KCKNDOAVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 4

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 0.29

logP -0.0589

PSA 129.97

MR 71.1687

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.37876

PM7_Total_Energy_ev -3748.50348

PM7_Electronic_Energy_ev -23572.36487

PM7_Dipole_Debye 28.93092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.727

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 306.82

PM7_COSMO_Volue_cubic_ang 323.24

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 4.727

PM7_Energy_Gap_ev 4.81

PM7_Global_Hardness_ev 2.405

PM7_Global_Softness_ev 0.4158004158004158

PM7_Chemical_Potential_ev -2.322

PM7_Electronigativity_ev 2.322

PM7_Back_Donation_Energy_ev -0.60125

PM7_Electrophilicity_ev 1.1209322245322246

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

SMILES c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCNC(=O)c1cnc([nH]c1=O)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)/p-1/fC12H12N5O4/h13,16H/q-1

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:m/E:m/rA:33nCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s3d7;d2;s6s7;s4s7s14;s8s12;d8;d9;d6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s15;s17;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;2.7108,2.4983,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.3253,-3.506,0;-3.4599,-3.0048,0;-2.5946,-2.5036,0;-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;-5.192,-3.0072,0;-.8675,1.5026,0;-4.3239,-4.506,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;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;.8674,2.0126,0;-.4306,-1.7506,0;

Duplicates CHEMBL5196585_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t1.sdf

Formula	C₁₂H₁₂N₅O₄
MW	290.26
InChIKey	VFFKSLINKINZQZ-KCKNDOAVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	4
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	0.29
logP	-0.0589
PSA	129.97
MR	71.1687
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.37876
PM7_Total_Energy_ev	-3748.50348
PM7_Electronic_Energy_ev	-23572.36487
PM7_Dipole_Debye	28.93092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.727
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	306.82
PM7_COSMO_Volue_cubic_ang	323.24
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	4.727
PM7_Energy_Gap_ev	4.81
PM7_Global_Hardness_ev	2.405
PM7_Global_Softness_ev	0.4158004158004158
PM7_Chemical_Potential_ev	-2.322
PM7_Electronigativity_ev	2.322
PM7_Back_Donation_Energy_ev	-0.60125
PM7_Electrophilicity_ev	1.1209322245322246
OPENEYE_Name	4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]butanoate
SMILES	c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCNC(=O)c1cnc([nH]c1=O)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)/p-1/fC12H12N5O4/h13,16H/q-1
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:m/E:m/rA:33nCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s3d7;d2;s6s7;s4s7s14;s8s12;d8;d9;d6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s15;s17;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;2.7108,2.4983,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.3253,-3.506,0;-3.4599,-3.0048,0;-2.5946,-2.5036,0;-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;-5.192,-3.0072,0;-.8675,1.5026,0;-4.3239,-4.506,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;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;.8674,2.0126,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5196585_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196585_t1.sdf