CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190564_p7 (104507)

Formula C₁₇H₂₀N₅

MW 294.38

InChIKey YVXLVLHIIQUIJM-GNQBMLFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.8155

PSA 48.04

MR 90.7667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.79058

PM7_Total_Energy_ev -3280.33857

PM7_Electronic_Energy_ev -25089.25388

PM7_Dipole_Debye 8.51059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.431

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 323.06

PM7_COSMO_Volue_cubic_ang 365.52

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 12.431

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -8.2265

PM7_Electronigativity_ev 8.2265

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 8.047960786062552

OPENEYE_Name 3-(1-benzylpiperidin-1-ium-4-yl)triazolo[4,5-b]pyridine

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)n3c4c(cccn4)nn3

Canonical_SMILES c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)n1nnc2c1nccc2

InChI 1/C17H19N5/c1-2-5-14(6-3-1)13-21-11-8-15(9-12-21)22-17-16(19-20-22)7-4-10-18-17/h1-7,10,15H,8-9,11-13H2/p+1/fC17H20N5/h21H/q+1

InChI_3D 1S/C17H19N5/c1-2-5-14(6-3-1)13-21-11-8-15(9-12-21)22-17-16(19-20-22)7-4-10-18-17/h1-7,10,15H,8-9,11-13H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,8,14,15,17,9,16,10,11,18,19,20,22,21/E:(2,3)(5,6)(8,9)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;;;s12;s13;s12s13;s9;d8s11;s10;d19;s11s16s20;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s22;/rC:3.9672,-9.3706,0;2.9878,-9.1684,0;4.6364,-8.6275,0;;2.6745,-8.2133,0;4.323,-7.6724,0;.868,.5079,0;0,-1.0058,0;3.3404,-7.4604,0;1.736,0,0;1.736,-1.0071,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.4831,-4.8475,0;4.1231,-9.8457,0;2.6549,-9.5414,0;5.1256,-8.7307,0;-.4337,.2487,0;2.1848,-8.1122,0;4.6576,-7.3008,0;.868,1.0079,0;-.4327,-1.2564,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;2.5536,-6.6661,0;3.5038,-6.3544,0;2.0414,-5.0817,0;

Duplicates ChEBI190564_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p7.sdf

Formula	C₁₇H₂₀N₅
MW	294.38
InChIKey	YVXLVLHIIQUIJM-GNQBMLFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.8155
PSA	48.04
MR	90.7667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.79058
PM7_Total_Energy_ev	-3280.33857
PM7_Electronic_Energy_ev	-25089.25388
PM7_Dipole_Debye	8.51059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.431
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	323.06
PM7_COSMO_Volue_cubic_ang	365.52
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	12.431
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-8.2265
PM7_Electronigativity_ev	8.2265
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	8.047960786062552
OPENEYE_Name	3-(1-benzylpiperidin-1-ium-4-yl)triazolo[4,5-b]pyridine
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)n3c4c(cccn4)nn3
Canonical_SMILES	c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)n1nnc2c1nccc2
InChI	1/C17H19N5/c1-2-5-14(6-3-1)13-21-11-8-15(9-12-21)22-17-16(19-20-22)7-4-10-18-17/h1-7,10,15H,8-9,11-13H2/p+1/fC17H20N5/h21H/q+1
InChI_3D	1S/C17H19N5/c1-2-5-14(6-3-1)13-21-11-8-15(9-12-21)22-17-16(19-20-22)7-4-10-18-17/h1-7,10,15H,8-9,11-13H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,8,14,15,17,9,16,10,11,18,19,20,22,21/E:(2,3)(5,6)(8,9)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;;;s12;s13;s12s13;s9;d8s11;s10;d19;s11s16s20;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s22;/rC:3.9672,-9.3706,0;2.9878,-9.1684,0;4.6364,-8.6275,0;;2.6745,-8.2133,0;4.323,-7.6724,0;.868,.5079,0;0,-1.0058,0;3.3404,-7.4604,0;1.736,0,0;1.736,-1.0071,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.4831,-4.8475,0;4.1231,-9.8457,0;2.6549,-9.5414,0;5.1256,-8.7307,0;-.4337,.2487,0;2.1848,-8.1122,0;4.6576,-7.3008,0;.868,1.0079,0;-.4327,-1.2564,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;2.5536,-6.6661,0;3.5038,-6.3544,0;2.0414,-5.0817,0;
Duplicates	ChEBI190564_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p7.sdf