CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193024_p0 (2535477)

Formula C₂₂H₂₈N₈O

MW 420.52

InChIKey HRFWKBWFXMXLPG-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.5836

PSA 92.9

MR 124.466

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.0335

PM7_Total_Energy_ev -4861.4255

PM7_Electronic_Energy_ev -44323.27937

PM7_Dipole_Debye 1.52687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 428.68

PM7_COSMO_Volue_cubic_ang 505.8

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.459071578120911

OPENEYE_Name 6-methyl-2-[[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CC3(C2)CN(C3)C)Nc4nc5c(c(n4)NC6(CC6)C)c(=O)n(cc5)C

Canonical_SMILES CN1CC2(C1)CC(C2)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C

InChI 1/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)/f/h24,27H

InChI_3D 1S/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)

AuxInfo 1/1/N:20,22,21,8,11,12,9,13,14,1,2,15,16,4,17,5,3,6,10,7,19,18,23,29,24,25,30,28,27,26,31/E:(5,6)(8,9)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;;;s13s14;s13s14s15s16;s11s12;s19;;;d1;s5d7;d6s7;s2s17s23;s9s10s21;s15s16s22;s4s7;s6s19;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;.8174,-4.6594,0;1.0364,-3.2623,0;2.2145,-4.8785,0;2.4335,-3.4813,0;.2283,-3.8513,0;1.6254,-4.0704,0;.0019,3.7635,0;-.6415,2.9979,0;4.3394,1.5081,0;4.0105,-4.4444,0;-1.3653,-3.0436,0;.8679,-.4978,0;0,1.0057,0;-.3607,-3.0431,0;3.4735,1.0079,0;3.0226,-4.2895,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-2.1467,-1.9365,0;.4217,-1.9347,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;1.1119,-5.0635,0;.4133,-4.954,0;.7419,-2.8582,0;1.4404,-2.9678,0;2.509,-5.2825,0;1.8104,-5.173,0;2.139,-3.0773,0;2.8376,-3.1868,0;-.1758,-4.1458,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;4.088,-3.9505,0;3.933,-4.9384,0;4.5045,-4.5219,0;-1.2987,-.2518,0;1.3009,3.5135,0;

Duplicates CHEMBL5193024_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p0.sdf

Formula	C₂₂H₂₈N₈O
MW	420.52
InChIKey	HRFWKBWFXMXLPG-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.5836
PSA	92.9
MR	124.466
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.0335
PM7_Total_Energy_ev	-4861.4255
PM7_Electronic_Energy_ev	-44323.27937
PM7_Dipole_Debye	1.52687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	428.68
PM7_COSMO_Volue_cubic_ang	505.8
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.459071578120911
OPENEYE_Name	6-methyl-2-[[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC3(C2)CN(C3)C)Nc4nc5c(c(n4)NC6(CC6)C)c(=O)n(cc5)C
Canonical_SMILES	CN1CC2(C1)CC(C2)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C
InChI	1/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)/f/h24,27H
InChI_3D	1S/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)
AuxInfo	1/1/N:20,22,21,8,11,12,9,13,14,1,2,15,16,4,17,5,3,6,10,7,19,18,23,29,24,25,30,28,27,26,31/E:(5,6)(8,9)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;;;s13s14;s13s14s15s16;s11s12;s19;;;d1;s5d7;d6s7;s2s17s23;s9s10s21;s15s16s22;s4s7;s6s19;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;.8174,-4.6594,0;1.0364,-3.2623,0;2.2145,-4.8785,0;2.4335,-3.4813,0;.2283,-3.8513,0;1.6254,-4.0704,0;.0019,3.7635,0;-.6415,2.9979,0;4.3394,1.5081,0;4.0105,-4.4444,0;-1.3653,-3.0436,0;.8679,-.4978,0;0,1.0057,0;-.3607,-3.0431,0;3.4735,1.0079,0;3.0226,-4.2895,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-2.1467,-1.9365,0;.4217,-1.9347,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;1.1119,-5.0635,0;.4133,-4.954,0;.7419,-2.8582,0;1.4404,-2.9678,0;2.509,-5.2825,0;1.8104,-5.173,0;2.139,-3.0773,0;2.8376,-3.1868,0;-.1758,-4.1458,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;4.088,-3.9505,0;3.933,-4.9384,0;4.5045,-4.5219,0;-1.2987,-.2518,0;1.3009,3.5135,0;
Duplicates	CHEMBL5193024_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p0.sdf