CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193439_t1 (2535938)

Formula C₂₅H₂₂N₆O

MW 422.49

InChIKey SALPGQYOXHAEDB-XYULLFFJNA-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 2

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 133.59594

PM7_Total_Energy_ev -4777.34862

PM7_Electronic_Energy_ev -42117.9892

PM7_Dipole_Debye 7.50894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 431.18

PM7_COSMO_Volue_cubic_ang 498.26

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.0002518070112036

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

SMILES C(#N)c1ccccc1Cc2cc(=O)n3c(n2)nc([nH]3)Nc4c5c(cc6c4CCC6)CCC5

Canonical_SMILES N#Cc1ccccc1Cc1nc2nc([nH]n2c(=O)c1)Nc1c2CCCc2cc2c1CCC2

InChI 1/C25H22N6O/c26-14-18-6-2-1-5-15(18)12-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-9-3-7-16(20)11-17-8-4-10-21(17)23/h1-2,5-6,11,13H,3-4,7-10,12H2,(H2,27,28,29,30)/f/h28,30H

InChI_3D 1S/C25H22N6O/c26-14-18-6-2-1-5-15(18)12-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-9-3-7-16(20)11-17-8-4-10-21(17)23/h1-2,5-6,11,13H,3-4,7-10,12H2,(H2,27,28,29,30)

AuxInfo 1/1/N:3,2,23,24,5,4,19,20,21,22,6,25,16,1,12,8,9,7,17,10,11,18,13,14,15,26,30,31,27,28,29,32/E:(3,4)(7,8)(9,10)(16,17)(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1d4;d6;s6;s8;d9;d5s7;d10s11;;;;d16;s16;s8;s9;s10;s11;s19s21;s20s22;s12s17;t1;d14s15;s14;s15s18s28;d15s17;s13s14;d18;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s31;/rC:-.8699,-3.5147,0;-3.4703,-3.0159,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;6.1629,-3.7619,0;-1.7352,-3.0134,0;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;-.0047,-4.016,0;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;-3.903,-3.2665,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;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;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates CHEMBL5193439_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193439_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193439_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193439_t1.sdf

Formula	C₂₅H₂₂N₆O
MW	422.49
InChIKey	SALPGQYOXHAEDB-XYULLFFJNA-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	2
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	133.59594
PM7_Total_Energy_ev	-4777.34862
PM7_Electronic_Energy_ev	-42117.9892
PM7_Dipole_Debye	7.50894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	431.18
PM7_COSMO_Volue_cubic_ang	498.26
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.0002518070112036
OPENEYE_Name	2-[[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-7-oxo-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile
SMILES	C(#N)c1ccccc1Cc2cc(=O)n3c(n2)nc([nH]3)Nc4c5c(cc6c4CCC6)CCC5
Canonical_SMILES	N#Cc1ccccc1Cc1nc2nc([nH]n2c(=O)c1)Nc1c2CCCc2cc2c1CCC2
InChI	1/C25H22N6O/c26-14-18-6-2-1-5-15(18)12-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-9-3-7-16(20)11-17-8-4-10-21(17)23/h1-2,5-6,11,13H,3-4,7-10,12H2,(H2,27,28,29,30)/f/h28,30H
InChI_3D	1S/C25H22N6O/c26-14-18-6-2-1-5-15(18)12-19-13-22(32)31-25(27-19)29-24(30-31)28-23-20-9-3-7-16(20)11-17-8-4-10-21(17)23/h1-2,5-6,11,13H,3-4,7-10,12H2,(H2,27,28,29,30)
AuxInfo	1/1/N:3,2,23,24,5,4,19,20,21,22,6,25,16,1,12,8,9,7,17,10,11,18,13,14,15,26,30,31,27,28,29,32/E:(3,4)(7,8)(9,10)(16,17)(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1d4;d6;s6;s8;d9;d5s7;d10s11;;;;d16;s16;s8;s9;s10;s11;s19s21;s20s22;s12s17;t1;d14s15;s14;s15s18s28;d15s17;s13s14;d18;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s31;/rC:-.8699,-3.5147,0;-3.4703,-3.0159,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;6.1629,-3.7619,0;-1.7352,-3.0134,0;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;-.0047,-4.016,0;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;-3.903,-3.2665,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;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;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	CHEMBL5193439_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193439_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193439_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193439_t1.sdf