CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192873_t0 (2535318)

Formula C₂₅H₂₂N₆O

MW 422.49

InChIKey UQJMXWCQNCVAHW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.67408

PSA 98.87

MR 122.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.6778

PM7_Total_Energy_ev -4777.77256

PM7_Electronic_Energy_ev -41252.76244

PM7_Dipole_Debye 4.82859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 439.22

PM7_COSMO_Volue_cubic_ang 497.72

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 3.291621502367628

OPENEYE_Name 4-[[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-7-oxo-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cc2cc(=O)n3c([nH]2)nc(n3)Nc4c5c(cc6c4CCC6)CCC5

Canonical_SMILES N#Cc1ccc(cc1)Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C25H22N6O/c26-14-16-9-7-15(8-10-16)11-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-5-1-3-17(20)12-18-4-2-6-21(18)23/h7-10,12-13H,1-6,11H2,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C25H22N6O/c26-14-16-9-7-15(8-10-16)11-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-5-1-3-17(20)12-18-4-2-6-21(18)23/h7-10,12-13H,1-6,11H2,(H2,27,28,29,30)

AuxInfo 1/1/N:23,24,19,20,21,22,4,5,2,3,25,6,16,1,12,7,8,9,17,10,11,18,13,14,15,26,30,31,27,28,29,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;d6;s6;s8;d9;s4d5;d10s11;;;;d16;s16;s8;s9;s10;s11;s19s21;s20s22;s12s17;t1;s14d15;d14;s15s18s28;s15s17;s13s14;d18;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:-4.3356,-3.5171,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;6.1629,-3.7619,0;-3.4703,-3.0159,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;-1.7306,-2.0082,0;5.1609,-2.019,0;3.2858,-.5036,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;7.6537,-2.686,0;4.4866,-4.4966,0;6.8387,-1.2683,0;3.6797,-3.0926,0;7.7613,-1.6809,0;3.5731,-4.0879,0;-.8653,-1.507,0;-5.2009,-4.0183,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;6.4111,-4.196,0;-.4337,.2487,0;8.1537,-2.687,0;7.705,-3.1834,0;4.8905,-4.7913,0;4.2358,-4.9291,0;6.4348,-.9736,0;7.0895,-.8357,0;3.1797,-3.0916,0;3.6284,-2.5952,0;7.9166,-1.2056,0;8.2501,-1.7857,0;3.4177,-4.5632,0;3.0842,-3.983,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;.8677,-2.0037,0;4.5358,-.0705,0;

Duplicates CHEMBL5192873_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192873_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192873_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192873_t0.sdf

Formula	C₂₅H₂₂N₆O
MW	422.49
InChIKey	UQJMXWCQNCVAHW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.67408
PSA	98.87
MR	122.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.6778
PM7_Total_Energy_ev	-4777.77256
PM7_Electronic_Energy_ev	-41252.76244
PM7_Dipole_Debye	4.82859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	439.22
PM7_COSMO_Volue_cubic_ang	497.72
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	3.291621502367628
OPENEYE_Name	4-[[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-7-oxo-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cc2cc(=O)n3c([nH]2)nc(n3)Nc4c5c(cc6c4CCC6)CCC5
Canonical_SMILES	N#Cc1ccc(cc1)Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C25H22N6O/c26-14-16-9-7-15(8-10-16)11-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-5-1-3-17(20)12-18-4-2-6-21(18)23/h7-10,12-13H,1-6,11H2,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C25H22N6O/c26-14-16-9-7-15(8-10-16)11-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-5-1-3-17(20)12-18-4-2-6-21(18)23/h7-10,12-13H,1-6,11H2,(H2,27,28,29,30)
AuxInfo	1/1/N:23,24,19,20,21,22,4,5,2,3,25,6,16,1,12,7,8,9,17,10,11,18,13,14,15,26,30,31,27,28,29,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;d6;s6;s8;d9;s4d5;d10s11;;;;d16;s16;s8;s9;s10;s11;s19s21;s20s22;s12s17;t1;s14d15;d14;s15s18s28;s15s17;s13s14;d18;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:-4.3356,-3.5171,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;6.1629,-3.7619,0;-3.4703,-3.0159,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;-1.7306,-2.0082,0;5.1609,-2.019,0;3.2858,-.5036,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;7.6537,-2.686,0;4.4866,-4.4966,0;6.8387,-1.2683,0;3.6797,-3.0926,0;7.7613,-1.6809,0;3.5731,-4.0879,0;-.8653,-1.507,0;-5.2009,-4.0183,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;6.4111,-4.196,0;-.4337,.2487,0;8.1537,-2.687,0;7.705,-3.1834,0;4.8905,-4.7913,0;4.2358,-4.9291,0;6.4348,-.9736,0;7.0895,-.8357,0;3.1797,-3.0916,0;3.6284,-2.5952,0;7.9166,-1.2056,0;8.2501,-1.7857,0;3.4177,-4.5632,0;3.0842,-3.983,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;.8677,-2.0037,0;4.5358,-.0705,0;
Duplicates	CHEMBL5192873_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192873_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192873_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192873_t0.sdf