CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190564_p0 (104506)

Formula C₁₇H₁₉N₅

MW 293.37

InChIKey YVXLVLHIIQUIJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.6013

PSA 46.84

MR 89.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.18414

PM7_Total_Energy_ev -3273.03307

PM7_Electronic_Energy_ev -24645.18715

PM7_Dipole_Debye 4.3712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 317.5

PM7_COSMO_Volue_cubic_ang 360.71

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.2658204297626683

OPENEYE_Name 3-(1-benzyl-4-piperidyl)triazolo[4,5-b]pyridine

SMILES c1ccc(cc1)CN2CCC(CC2)n3c4c(cccn4)nn3

Canonical_SMILES c1ccc(cc1)CN1CCC(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

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

AuxInfo 1/0/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)/rA:41nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/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;/rC:.9842,-8.5672,0;.3655,-7.7816,0;1.9748,-8.43,0;;.7412,-6.8492,0;2.3505,-7.4977,0;.868,.5079,0;0,-1.0058,0;1.7356,-6.7025,0;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;2.1093,-5.775,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.4831,-4.8475,0;.7973,-9.031,0;-.1295,-7.8523,0;2.2824,-8.8242,0;-.4337,.2487,0;.4319,-6.4564,0;2.8457,-7.4291,0;.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;1.6456,-5.5881,0;2.5731,-5.9619,0;

Duplicates ChEBI190564_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p0.sdf

Formula	C₁₇H₁₉N₅
MW	293.37
InChIKey	YVXLVLHIIQUIJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.6013
PSA	46.84
MR	89.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.18414
PM7_Total_Energy_ev	-3273.03307
PM7_Electronic_Energy_ev	-24645.18715
PM7_Dipole_Debye	4.3712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	317.5
PM7_COSMO_Volue_cubic_ang	360.71
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.2658204297626683
OPENEYE_Name	3-(1-benzyl-4-piperidyl)triazolo[4,5-b]pyridine
SMILES	c1ccc(cc1)CN2CCC(CC2)n3c4c(cccn4)nn3
Canonical_SMILES	c1ccc(cc1)CN1CCC(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
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
AuxInfo	1/0/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)/rA:41nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/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;/rC:.9842,-8.5672,0;.3655,-7.7816,0;1.9748,-8.43,0;;.7412,-6.8492,0;2.3505,-7.4977,0;.868,.5079,0;0,-1.0058,0;1.7356,-6.7025,0;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;2.1093,-5.775,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.4831,-4.8475,0;.7973,-9.031,0;-.1295,-7.8523,0;2.2824,-8.8242,0;-.4337,.2487,0;.4319,-6.4564,0;2.8457,-7.4291,0;.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;1.6456,-5.5881,0;2.5731,-5.9619,0;
Duplicates	ChEBI190564_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190564_p0.sdf