CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194732_p0_t1 (2537365)

Formula C₁₃H₁₈N₅O₂

MW 276.32

InChIKey SHSAGNIXIDZUQJ-SZQUWAKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.8438

PSA 84.34

MR 78.9811

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.4422

PM7_Total_Energy_ev -3352.60904

PM7_Electronic_Energy_ev -22771.20919

PM7_Dipole_Debye 21.52634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.042

PM7_LUMO_Energy_ev -4.433

PM7_COSMO_Area_square_ang 301.19

PM7_COSMO_Volue_cubic_ang 322.59

PM7_Electron_Affinity_ev 4.433

PM7_Ionization_Energy_ev 11.042

PM7_Energy_Gap_ev 6.609

PM7_Global_Hardness_ev 3.3045

PM7_Global_Softness_ev 0.30261764260856405

PM7_Chemical_Potential_ev -7.7375

PM7_Electronigativity_ev 7.7375

PM7_Back_Donation_Energy_ev -0.826125

PM7_Electrophilicity_ev 9.058693637464064

OPENEYE_Name 3-morpholin-4-ium-4-yl-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)propanamide

SMILES c1cc2c(nc1)n[nH]c2NC(=O)CC[NH+]3CCOCC3

Canonical_SMILES O=C(Nc1[nH]nc2c1cccn2)CC[NH+]1CCOCC1

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)/p+1/fC13H18N5O2/h15,17-18H/q+1

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)/p+1

AuxInfo 1/1/N:1,2,12,3,13,8,9,10,11,4,7,5,6,14,17,15,16,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d4;;;;s8;s9;s7;s12;d3s5;d5;s6s15;s6s7;s8s9s13;d7;s10s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;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;5.7587,5.822,0;4.1494,5.1736,0;5.3831,6.7544,0;3.7738,6.106,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;5.1399,5.0363,0;4.6501,.7268,0;4.3887,6.9011,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.0922,5.4494,0;6.1832,6.0861,0;3.6603,5.0697,0;4.1673,4.674,0;5.8725,6.8569,0;5.3681,7.2541,0;3.4381,6.4766,0;3.35,5.8407,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;3.7858,-.5036,0;2.6683,1.6336,0;5.581,4.8007,0;

Duplicates CHEMBL5194732_p0_t1;CHEMBL5194732_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t1.sdf

Formula	C₁₃H₁₈N₅O₂
MW	276.32
InChIKey	SHSAGNIXIDZUQJ-SZQUWAKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.8438
PSA	84.34
MR	78.9811
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.4422
PM7_Total_Energy_ev	-3352.60904
PM7_Electronic_Energy_ev	-22771.20919
PM7_Dipole_Debye	21.52634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.042
PM7_LUMO_Energy_ev	-4.433
PM7_COSMO_Area_square_ang	301.19
PM7_COSMO_Volue_cubic_ang	322.59
PM7_Electron_Affinity_ev	4.433
PM7_Ionization_Energy_ev	11.042
PM7_Energy_Gap_ev	6.609
PM7_Global_Hardness_ev	3.3045
PM7_Global_Softness_ev	0.30261764260856405
PM7_Chemical_Potential_ev	-7.7375
PM7_Electronigativity_ev	7.7375
PM7_Back_Donation_Energy_ev	-0.826125
PM7_Electrophilicity_ev	9.058693637464064
OPENEYE_Name	3-morpholin-4-ium-4-yl-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)propanamide
SMILES	c1cc2c(nc1)n[nH]c2NC(=O)CC[NH+]3CCOCC3
Canonical_SMILES	O=C(Nc1[nH]nc2c1cccn2)CC[NH+]1CCOCC1
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)/p+1/fC13H18N5O2/h15,17-18H/q+1
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)/p+1
AuxInfo	1/1/N:1,2,12,3,13,8,9,10,11,4,7,5,6,14,17,15,16,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d4;;;;s8;s9;s7;s12;d3s5;d5;s6s15;s6s7;s8s9s13;d7;s10s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;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;5.7587,5.822,0;4.1494,5.1736,0;5.3831,6.7544,0;3.7738,6.106,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;5.1399,5.0363,0;4.6501,.7268,0;4.3887,6.9011,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.0922,5.4494,0;6.1832,6.0861,0;3.6603,5.0697,0;4.1673,4.674,0;5.8725,6.8569,0;5.3681,7.2541,0;3.4381,6.4766,0;3.35,5.8407,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;3.7858,-.5036,0;2.6683,1.6336,0;5.581,4.8007,0;
Duplicates	CHEMBL5194732_p0_t1;CHEMBL5194732_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194732_p0_t1.sdf