CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194732_p0_t0 (2537364)

Formula C₁₃H₁₇N₅O₂

MW 275.31

InChIKey SHSAGNIXIDZUQJ-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.6296

PSA 83.14

MR 78.0184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.28668

PM7_Total_Energy_ev -3346.04529

PM7_Electronic_Energy_ev -22313.49969

PM7_Dipole_Debye 4.7432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 301.87

PM7_COSMO_Volue_cubic_ang 320.55

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.0858844870988045

OPENEYE_Name 3-morpholino-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide

SMILES c1cc2c(nc1)[nH]nc2NC(=O)CCN3CCOCC3

Canonical_SMILES O=C(Nc1n[nH]c2c1cccn2)CCN1CCOCC1

InChI 1/C13H17N5O2/c19-11(3-5-18-6-8-20-9-7-18)15-13-10-2-1-4-14-12(10)16-17-13/h1-2,4H,3,5-9H2,(H2,14,15,16,17,19)/f/h15-16H

InChI_3D 1S/C13H17N5O2/c19-11(3-5-18-6-8-20-9-7-18)15-13-10-2-1-4-14-12(10)16-17-13/h1-2,4H,3,5-9H2,(H2,14,15,16,17,19)

AuxInfo 1/1/N:1,2,12,3,13,8,9,10,11,4,7,5,6,14,18,16,15,17,19,20/E:(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;;s8;s9;s7;s12;d3s5;d6;s5s15;s8s9s13;s6s7;d7;s10s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;5.8869,4.5281,0;4.2369,5.0643,0;6.1976,5.4841,0;4.5475,6.0203,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.9082,4.3231,0;3.0029,1.262,0;4.6501,.7268,0;5.5295,6.235,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9034,4.0284,0;6.382,4.458,0;3.7952,5.2986,0;3.9298,4.6697,0;6.6386,5.2485,0;6.507,5.8769,0;4.5281,6.5199,0;4.0523,6.0889,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates CHEMBL5194732_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t0.sdf

Formula	C₁₃H₁₇N₅O₂
MW	275.31
InChIKey	SHSAGNIXIDZUQJ-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.6296
PSA	83.14
MR	78.0184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.28668
PM7_Total_Energy_ev	-3346.04529
PM7_Electronic_Energy_ev	-22313.49969
PM7_Dipole_Debye	4.7432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	301.87
PM7_COSMO_Volue_cubic_ang	320.55
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.0858844870988045
OPENEYE_Name	3-morpholino-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide
SMILES	c1cc2c(nc1)[nH]nc2NC(=O)CCN3CCOCC3
Canonical_SMILES	O=C(Nc1n[nH]c2c1cccn2)CCN1CCOCC1
InChI	1/C13H17N5O2/c19-11(3-5-18-6-8-20-9-7-18)15-13-10-2-1-4-14-12(10)16-17-13/h1-2,4H,3,5-9H2,(H2,14,15,16,17,19)/f/h15-16H
InChI_3D	1S/C13H17N5O2/c19-11(3-5-18-6-8-20-9-7-18)15-13-10-2-1-4-14-12(10)16-17-13/h1-2,4H,3,5-9H2,(H2,14,15,16,17,19)
AuxInfo	1/1/N:1,2,12,3,13,8,9,10,11,4,7,5,6,14,18,16,15,17,19,20/E:(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;;s8;s9;s7;s12;d3s5;d6;s5s15;s8s9s13;s6s7;d7;s10s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;5.8869,4.5281,0;4.2369,5.0643,0;6.1976,5.4841,0;4.5475,6.0203,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.9082,4.3231,0;3.0029,1.262,0;4.6501,.7268,0;5.5295,6.235,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9034,4.0284,0;6.382,4.458,0;3.7952,5.2986,0;3.9298,4.6697,0;6.6386,5.2485,0;6.507,5.8769,0;4.5281,6.5199,0;4.0523,6.0889,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	CHEMBL5194732_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t0.sdf