CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185422_p0_t1 (2527205)

Formula C₁₄H₂₀N₅O

MW 274.35

InChIKey STOKSOGOBDVDSS-NTAQPIRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.9975

PSA 75.11

MR 82.7031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.86995

PM7_Total_Energy_ev -3207.99883

PM7_Electronic_Energy_ev -22593.01388

PM7_Dipole_Debye 23.31517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.985

PM7_LUMO_Energy_ev -4.067

PM7_COSMO_Area_square_ang 307.67

PM7_COSMO_Volue_cubic_ang 330.42

PM7_Electron_Affinity_ev 4.067

PM7_Ionization_Energy_ev 10.985

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -7.526

PM7_Electronigativity_ev 7.526

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 8.1874350968488

OPENEYE_Name 3-piperidin-1-ium-1-yl-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)propanamide

SMILES c1cc2c(nc1)n[nH]c2NC(=O)CC[NH+]3CCCCC3

Canonical_SMILES O=C(Nc1[nH]nc2c1cccn2)CC[NH+]1CCCCC1

InChI 1/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)/p+1/fC14H20N5O/h16,18-19H/q+1

InChI_3D 1S/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)/p+1

AuxInfo 1/1/N:8,9,10,1,2,13,3,11,12,14,4,7,5,6,15,18,16,17,19,20/E:(2,3)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d4;;;s8;s8;s9;s10;s7;s13;d3s5;d5;s6s16;s6s7;s11s12s14;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/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;4.3832,6.8989,0;3.7668,6.1115,0;5.3742,6.7645,0;4.1451,5.1802,0;5.7526,5.8332,0;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;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.5364,7.3749,0;3.9415,7.1332,0;3.4322,6.483,0;3.343,5.8461,0;5.863,6.8699,0;5.3548,7.2641,0;3.6561,5.0762,0;4.1616,4.6805,0;6.0893,5.4636,0;6.1755,6.0998,0;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;5.5823,4.8033,0;

Duplicates CHEMBL5185422_p0_t1;CHEMBL5185422_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t1.sdf

Formula	C₁₄H₂₀N₅O
MW	274.35
InChIKey	STOKSOGOBDVDSS-NTAQPIRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.9975
PSA	75.11
MR	82.7031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.86995
PM7_Total_Energy_ev	-3207.99883
PM7_Electronic_Energy_ev	-22593.01388
PM7_Dipole_Debye	23.31517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.985
PM7_LUMO_Energy_ev	-4.067
PM7_COSMO_Area_square_ang	307.67
PM7_COSMO_Volue_cubic_ang	330.42
PM7_Electron_Affinity_ev	4.067
PM7_Ionization_Energy_ev	10.985
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-7.526
PM7_Electronigativity_ev	7.526
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	8.1874350968488
OPENEYE_Name	3-piperidin-1-ium-1-yl-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)propanamide
SMILES	c1cc2c(nc1)n[nH]c2NC(=O)CC[NH+]3CCCCC3
Canonical_SMILES	O=C(Nc1[nH]nc2c1cccn2)CC[NH+]1CCCCC1
InChI	1/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)/p+1/fC14H20N5O/h16,18-19H/q+1
InChI_3D	1S/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)/p+1
AuxInfo	1/1/N:8,9,10,1,2,13,3,11,12,14,4,7,5,6,15,18,16,17,19,20/E:(2,3)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d4;;;s8;s8;s9;s10;s7;s13;d3s5;d5;s6s16;s6s7;s11s12s14;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/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;4.3832,6.8989,0;3.7668,6.1115,0;5.3742,6.7645,0;4.1451,5.1802,0;5.7526,5.8332,0;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;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.5364,7.3749,0;3.9415,7.1332,0;3.4322,6.483,0;3.343,5.8461,0;5.863,6.8699,0;5.3548,7.2641,0;3.6561,5.0762,0;4.1616,4.6805,0;6.0893,5.4636,0;6.1755,6.0998,0;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;5.5823,4.8033,0;
Duplicates	CHEMBL5185422_p0_t1;CHEMBL5185422_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t1.sdf