CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190631 (104562)

Formula C₁₇H₁₉N₅O

MW 309.37

InChIKey IZTYDJZWOIFOLG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.9861

PSA 72.7

MR 90.0692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.4522

PM7_Total_Energy_ev -3569.57142

PM7_Electronic_Energy_ev -26391.62697

PM7_Dipole_Debye 1.93087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 340.27

PM7_COSMO_Volue_cubic_ang 373.29

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.7543840843969782

OPENEYE_Name 3-~{tert}-butyl-1-methyl-~{N}-quinoxalin-6-yl-pyrazole-5-carboxamide

SMILES c1cc(cc2c1nccn2)NC(=O)c3cc(nn3C)C(C)(C)C

Canonical_SMILES O=C(c1cc(nn1C)C(C)(C)C)Nc1ccc2c(c1)nccn2

InChI 1/C17H19N5O/c1-17(2,3)15-10-14(22(4)21-15)16(23)20-11-5-6-12-13(9-11)19-8-7-18-12/h5-10H,1-4H3,(H,20,23)/f/h20H

InChI_3D 1S/C17H19N5O/c1-17(2,3)15-10-14(22(4)21-15)16(23)20-11-5-6-12-13(9-11)19-8-7-18-12/h5-10H,1-4H3,(H,20,23)

AuxInfo 1/1/N:13,14,15,16,2,1,5,6,3,4,9,7,8,10,11,12,17,18,19,22,20,21,23/E:(1,2,3)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;s3s7;s2d3;d4;s4;s10;;;;;s11s13s14s15;s5d7;s6d8;d11;s10s16s20;s9s12;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s22;/rC:.8679,.5078,0;;.8679,-1.5035,0;-2.6442,-2.601,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.7292,-3.0082,0;-3.3112,-3.346,0;-.8639,-2.5069,0;-4.9468,-2.1682,0;-5.1563,-4.1572,0;-6.0461,-3.058,0;-1.0871,-4.6724,0;-5.0516,-3.1627,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.8138,-4.214,0;-1.8313,-4.0045,0;-.8653,-1.5069,0;.0028,-3.0057,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.7489,-2.1121,0;3.9064,.2523,0;3.9078,-1.2536,0;-4.4496,-2.2206,0;-5.4441,-2.1159,0;-4.8945,-1.671,0;-5.6535,-4.1049,0;-4.659,-4.2096,0;-5.2086,-4.6545,0;-5.9937,-2.5608,0;-6.0984,-3.5553,0;-6.5433,-3.0056,0;-1.421,-5.0446,0;-.7531,-4.3003,0;-.7149,-5.0064,0;-1.2987,-1.2575,0;

Duplicates ChEBI190631

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190631.sdf

Formula	C₁₇H₁₉N₅O
MW	309.37
InChIKey	IZTYDJZWOIFOLG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.9861
PSA	72.7
MR	90.0692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.4522
PM7_Total_Energy_ev	-3569.57142
PM7_Electronic_Energy_ev	-26391.62697
PM7_Dipole_Debye	1.93087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	340.27
PM7_COSMO_Volue_cubic_ang	373.29
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.7543840843969782
OPENEYE_Name	3-~{tert}-butyl-1-methyl-~{N}-quinoxalin-6-yl-pyrazole-5-carboxamide
SMILES	c1cc(cc2c1nccn2)NC(=O)c3cc(nn3C)C(C)(C)C
Canonical_SMILES	O=C(c1cc(nn1C)C(C)(C)C)Nc1ccc2c(c1)nccn2
InChI	1/C17H19N5O/c1-17(2,3)15-10-14(22(4)21-15)16(23)20-11-5-6-12-13(9-11)19-8-7-18-12/h5-10H,1-4H3,(H,20,23)/f/h20H
InChI_3D	1S/C17H19N5O/c1-17(2,3)15-10-14(22(4)21-15)16(23)20-11-5-6-12-13(9-11)19-8-7-18-12/h5-10H,1-4H3,(H,20,23)
AuxInfo	1/1/N:13,14,15,16,2,1,5,6,3,4,9,7,8,10,11,12,17,18,19,22,20,21,23/E:(1,2,3)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;s3s7;s2d3;d4;s4;s10;;;;;s11s13s14s15;s5d7;s6d8;d11;s10s16s20;s9s12;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s22;/rC:.8679,.5078,0;;.8679,-1.5035,0;-2.6442,-2.601,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.7292,-3.0082,0;-3.3112,-3.346,0;-.8639,-2.5069,0;-4.9468,-2.1682,0;-5.1563,-4.1572,0;-6.0461,-3.058,0;-1.0871,-4.6724,0;-5.0516,-3.1627,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.8138,-4.214,0;-1.8313,-4.0045,0;-.8653,-1.5069,0;.0028,-3.0057,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.7489,-2.1121,0;3.9064,.2523,0;3.9078,-1.2536,0;-4.4496,-2.2206,0;-5.4441,-2.1159,0;-4.8945,-1.671,0;-5.6535,-4.1049,0;-4.659,-4.2096,0;-5.2086,-4.6545,0;-5.9937,-2.5608,0;-6.0984,-3.5553,0;-6.5433,-3.0056,0;-1.421,-5.0446,0;-.7531,-4.3003,0;-.7149,-5.0064,0;-1.2987,-1.2575,0;
Duplicates	ChEBI190631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190631.sdf