CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193391 (2535886)

Formula C₁₅H₁₅N₅O₃

MW 313.32

InChIKey QBGUFVIGTFHVEL-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.7447

PSA 105.81

MR 83.1989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.91077

PM7_Total_Energy_ev -3859.87829

PM7_Electronic_Energy_ev -28123.528

PM7_Dipole_Debye 4.63525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 321.05

PM7_COSMO_Volue_cubic_ang 359.44

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.4306398686450987

OPENEYE_Name ~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccco1)C

InChI 1/C15H15N5O3/c1-3-10-8-13(21)18-15(16-10)20-12(7-9(2)19-20)17-14(22)11-5-4-6-23-11/h4-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)/f/h17-18H

InChI_3D 1S/C15H15N5O3/c1-3-10-8-13(21)18-15(16-10)20-12(7-9(2)19-20)17-14(22)11-5-4-6-23-11/h4-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)

AuxInfo 1/1/N:14,13,15,1,2,4,3,8,6,9,5,7,10,12,11,17,20,19,16,18,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:s1;;d1;d2;s3;d3;;d8;s8;;s5;s6;;s9s14;d6;s9d11;s7s11s16;s10s11;s7s12;d10;d12;s4s5;s1;s2;s3;s4;s8;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;/rC:.6318,6.2251,0;1.5451,5.814,0;3.6908,2.705,0;-.0383,5.483,0;1.4387,4.8181,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;.4553,4.6129,0;.5292,6.7145,0;1.9788,6.0628,0;3.8954,3.1612,0;-.5354,5.5375,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5193391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193391.sdf

Formula	C₁₅H₁₅N₅O₃
MW	313.32
InChIKey	QBGUFVIGTFHVEL-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.7447
PSA	105.81
MR	83.1989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.91077
PM7_Total_Energy_ev	-3859.87829
PM7_Electronic_Energy_ev	-28123.528
PM7_Dipole_Debye	4.63525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	321.05
PM7_COSMO_Volue_cubic_ang	359.44
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.4306398686450987
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccco1)C
InChI	1/C15H15N5O3/c1-3-10-8-13(21)18-15(16-10)20-12(7-9(2)19-20)17-14(22)11-5-4-6-23-11/h4-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)/f/h17-18H
InChI_3D	1S/C15H15N5O3/c1-3-10-8-13(21)18-15(16-10)20-12(7-9(2)19-20)17-14(22)11-5-4-6-23-11/h4-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)
AuxInfo	1/1/N:14,13,15,1,2,4,3,8,6,9,5,7,10,12,11,17,20,19,16,18,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:s1;;d1;d2;s3;d3;;d8;s8;;s5;s6;;s9s14;d6;s9d11;s7s11s16;s10s11;s7s12;d10;d12;s4s5;s1;s2;s3;s4;s8;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;/rC:.6318,6.2251,0;1.5451,5.814,0;3.6908,2.705,0;-.0383,5.483,0;1.4387,4.8181,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;.4553,4.6129,0;.5292,6.7145,0;1.9788,6.0628,0;3.8954,3.1612,0;-.5354,5.5375,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5193391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193391.sdf