CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198440_t0 (2541367)

Formula C₂₂H₂₃N₇O

MW 401.47

InChIKey QZPZMWGKQJMOFN-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.5359

PSA 92.9

MR 114.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.79018

PM7_Total_Energy_ev -4608.73801

PM7_Electronic_Energy_ev -39422.3741

PM7_Dipole_Debye 5.74971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 415.36

PM7_COSMO_Volue_cubic_ang 467.74

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.4232866966497197

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

SMILES c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc([nH]5)Cc6cnn(c6)C)CCC2

Canonical_SMILES Cn1ncc(c1)Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C22H23N7O/c1-28-12-13(11-23-28)8-16-10-19(30)29-22(24-16)26-21(27-29)25-20-17-6-2-4-14(17)9-15-5-3-7-18(15)20/h9-12H,2-8H2,1H3,(H2,24,25,26,27)/f/h24-25H

InChI_3D 1S/C22H23N7O/c1-28-12-13(11-23-28)8-16-10-19(30)29-22(24-16)26-21(27-29)25-20-17-6-2-4-14(17)9-15-5-3-7-18(15)20/h9-12H,2-8H2,1H3,(H2,24,25,26,27)

AuxInfo 1/1/N:21,19,20,15,16,17,18,22,1,12,2,3,8,4,5,13,6,7,14,9,10,11,23,28,29,24,25,26,27,30/E:(2,3)(4,5)(6,7)(14,15)(17,18)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;s4;d5;s2d3;d6s7;;;;d12;s12;s4;s5;s6;s7;s15s17;s16s18;;s8s13;d2;s10d11;d10;s3s21s23;s11s14s25;s11s13;s9s10;d14;s1;s2;s3;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:6.1629,-3.7619,0;-2.6452,-1.604,0;-1.8352,-3.0043,0;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;-3.2198,-4.1291,0;-.8653,-1.507,0;-3.3171,-2.3452,0;2.6938,-1.3184,0;2.6938,.311,0;-2.8144,-3.2149,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;6.4111,-4.196,0;-2.749,-1.1149,0;-1.4632,-3.3383,0;-.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;-3.6769,-3.9264,0;-2.7627,-4.3318,0;-3.4225,-4.5862,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;.8677,-2.0037,0;4.5358,-.0705,0;

Duplicates CHEMBL5198440_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198440_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198440_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198440_t0.sdf

Formula	C₂₂H₂₃N₇O
MW	401.47
InChIKey	QZPZMWGKQJMOFN-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.5359
PSA	92.9
MR	114.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.79018
PM7_Total_Energy_ev	-4608.73801
PM7_Electronic_Energy_ev	-39422.3741
PM7_Dipole_Debye	5.74971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	415.36
PM7_COSMO_Volue_cubic_ang	467.74
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.4232866966497197
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[(1-methylpyrazol-4-yl)methyl]-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc([nH]5)Cc6cnn(c6)C)CCC2
Canonical_SMILES	Cn1ncc(c1)Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C22H23N7O/c1-28-12-13(11-23-28)8-16-10-19(30)29-22(24-16)26-21(27-29)25-20-17-6-2-4-14(17)9-15-5-3-7-18(15)20/h9-12H,2-8H2,1H3,(H2,24,25,26,27)/f/h24-25H
InChI_3D	1S/C22H23N7O/c1-28-12-13(11-23-28)8-16-10-19(30)29-22(24-16)26-21(27-29)25-20-17-6-2-4-14(17)9-15-5-3-7-18(15)20/h9-12H,2-8H2,1H3,(H2,24,25,26,27)
AuxInfo	1/1/N:21,19,20,15,16,17,18,22,1,12,2,3,8,4,5,13,6,7,14,9,10,11,23,28,29,24,25,26,27,30/E:(2,3)(4,5)(6,7)(14,15)(17,18)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;s4;d5;s2d3;d6s7;;;;d12;s12;s4;s5;s6;s7;s15s17;s16s18;;s8s13;d2;s10d11;d10;s3s21s23;s11s14s25;s11s13;s9s10;d14;s1;s2;s3;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:6.1629,-3.7619,0;-2.6452,-1.604,0;-1.8352,-3.0043,0;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;-3.2198,-4.1291,0;-.8653,-1.507,0;-3.3171,-2.3452,0;2.6938,-1.3184,0;2.6938,.311,0;-2.8144,-3.2149,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;6.4111,-4.196,0;-2.749,-1.1149,0;-1.4632,-3.3383,0;-.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;-3.6769,-3.9264,0;-2.7627,-4.3318,0;-3.4225,-4.5862,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;.8677,-2.0037,0;4.5358,-.0705,0;
Duplicates	CHEMBL5198440_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198440_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198440_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198440_t0.sdf