CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199483_p0 (2542453)

Formula C₁₇H₂₅N₅O₂

MW 331.42

InChIKey CSYJKVLAIVFBBK-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.5504

PSA 84.14

MR 92.8263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.45537

PM7_Total_Energy_ev -3945.84229

PM7_Electronic_Energy_ev -31999.36779

PM7_Dipole_Debye 6.59465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 345.61

PM7_COSMO_Volue_cubic_ang 427.05

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.1683899148616503

OPENEYE_Name 2-[1-[2-[hexyl(methyl)amino]ethyl]triazol-4-yl]pyridine-4-carboxylic acid

SMILES c1cnc(cc1C(=O)O)c2cn(nn2)CCN(C)CCCCCC

Canonical_SMILES CN(CCCCCC)CCn1cc(nn1)c1cc(ccn1)C(=O)O

InChI 1/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:9,10,11,12,13,14,1,3,16,17,15,2,4,5,6,7,8,18,19,20,22,21,23,24/E:(23,24)/F:9,10,11,12,13,14,1,3,16,17,15,2,4,5,6,7,8,18,19,20,22,21,24,23/rA:49cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s2;d4s6;s5;;;s9;s11;s12;s13;;s14;s15;s3d6;s7;d19;s4s15s20;s10s16s17;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.8438,2.9941,0;;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;10.0096,6.5709,0;3.4547,6.7535,0;9.0151,6.4665,0;8.0206,6.3621,0;7.026,6.2577,0;6.0315,6.1532,0;3.2287,4.1174,0;5.037,6.0488,0;3.6356,5.0309,0;0,2.0104,0;2.6492,1.5913,0;3.3224,2.3329,0;2.8219,3.2039,0;4.0424,5.9444,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4726,3.3292,0;9.9574,7.0682,0;10.0618,6.0737,0;10.5069,6.6231,0;3.0502,6.4596,0;3.8593,7.0473,0;3.1609,7.158,0;9.0673,5.9692,0;8.9629,6.9638,0;8.0728,5.8648,0;7.9683,6.8594,0;7.0782,5.7604,0;6.9738,6.7549,0;6.0837,5.656,0;5.9793,6.6505,0;3.6855,3.914,0;2.772,4.3208,0;5.0892,5.5516,0;4.9847,6.5461,0;3.1788,5.2343,0;4.0923,4.8275,0;.866,-2,0;

Duplicates CHEMBL5199483_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p0.sdf

Formula	C₁₇H₂₅N₅O₂
MW	331.42
InChIKey	CSYJKVLAIVFBBK-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.5504
PSA	84.14
MR	92.8263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.45537
PM7_Total_Energy_ev	-3945.84229
PM7_Electronic_Energy_ev	-31999.36779
PM7_Dipole_Debye	6.59465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	345.61
PM7_COSMO_Volue_cubic_ang	427.05
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.1683899148616503
OPENEYE_Name	2-[1-[2-[hexyl(methyl)amino]ethyl]triazol-4-yl]pyridine-4-carboxylic acid
SMILES	c1cnc(cc1C(=O)O)c2cn(nn2)CCN(C)CCCCCC
Canonical_SMILES	CN(CCCCCC)CCn1cc(nn1)c1cc(ccn1)C(=O)O
InChI	1/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:9,10,11,12,13,14,1,3,16,17,15,2,4,5,6,7,8,18,19,20,22,21,23,24/E:(23,24)/F:9,10,11,12,13,14,1,3,16,17,15,2,4,5,6,7,8,18,19,20,22,21,24,23/rA:49cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s2;d4s6;s5;;;s9;s11;s12;s13;;s14;s15;s3d6;s7;d19;s4s15s20;s10s16s17;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.8438,2.9941,0;;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;10.0096,6.5709,0;3.4547,6.7535,0;9.0151,6.4665,0;8.0206,6.3621,0;7.026,6.2577,0;6.0315,6.1532,0;3.2287,4.1174,0;5.037,6.0488,0;3.6356,5.0309,0;0,2.0104,0;2.6492,1.5913,0;3.3224,2.3329,0;2.8219,3.2039,0;4.0424,5.9444,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4726,3.3292,0;9.9574,7.0682,0;10.0618,6.0737,0;10.5069,6.6231,0;3.0502,6.4596,0;3.8593,7.0473,0;3.1609,7.158,0;9.0673,5.9692,0;8.9629,6.9638,0;8.0728,5.8648,0;7.9683,6.8594,0;7.0782,5.7604,0;6.9738,6.7549,0;6.0837,5.656,0;5.9793,6.6505,0;3.6855,3.914,0;2.772,4.3208,0;5.0892,5.5516,0;4.9847,6.5461,0;3.1788,5.2343,0;4.0923,4.8275,0;.866,-2,0;
Duplicates	CHEMBL5199483_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p0.sdf