CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195464_p0 (2538187)

Formula C₂₄H₂₉N₁₁O

MW 487.57

InChIKey IUDOKPJBZNRNCM-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.34

logP 2.1643

PSA 123.61

MR 139.383

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.46222

PM7_Total_Energy_ev -5677.36711

PM7_Electronic_Energy_ev -53932.53004

PM7_Dipole_Debye 5.46433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 483.74

PM7_COSMO_Volue_cubic_ang 572.2

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 2.6226985049833886

OPENEYE_Name 2-[[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]-6-(1-methyltriazol-4-yl)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)c7cn(nn7)C

Canonical_SMILES CN1CC2(C1)CC(C2)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1nnn(c1)C

InChI 1/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)/f/h26,29H

InChI_3D 1S/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)

AuxInfo 1/1/N:22,24,23,10,13,14,11,15,16,1,2,3,17,18,5,19,6,7,4,8,12,9,21,20,25,34,26,28,35,27,29,33,31,32,30,36/E:(5,6)(8,9)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d4;d3;s4;;s6;d10;s4;;s13;;;;;s15s16;s15s16s17s18;s13s14;s21;;;d1;s6d9;s7;d8s9;d27;s2s19s25;s3s23s29;s7s11s12;s17s18s24;s5s9;s8s21;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s34;s35;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;4.4449,2.5025,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;4.3394,1.5081,0;.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;5.8263,3.6302,0;4.0105,-4.4444,0;-1.3653,-3.0436,0;.8679,-.4978,0;5.255,1.1022,0;0,1.0057,0;5.9258,1.846,0;-.3607,-3.0431,0;5.4224,2.7154,0;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;4.0727,2.8363,0;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;5.3689,3.8321,0;6.2837,3.4282,0;6.0283,4.0876,0;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 CHEMBL5195464_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p0.sdf

Formula	C₂₄H₂₉N₁₁O
MW	487.57
InChIKey	IUDOKPJBZNRNCM-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.34
logP	2.1643
PSA	123.61
MR	139.383
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.46222
PM7_Total_Energy_ev	-5677.36711
PM7_Electronic_Energy_ev	-53932.53004
PM7_Dipole_Debye	5.46433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	483.74
PM7_COSMO_Volue_cubic_ang	572.2
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	2.6226985049833886
OPENEYE_Name	2-[[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]-6-(1-methyltriazol-4-yl)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)c7cn(nn7)C
Canonical_SMILES	CN1CC2(C1)CC(C2)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1nnn(c1)C
InChI	1/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)/f/h26,29H
InChI_3D	1S/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)
AuxInfo	1/1/N:22,24,23,10,13,14,11,15,16,1,2,3,17,18,5,19,6,7,4,8,12,9,21,20,25,34,26,28,35,27,29,33,31,32,30,36/E:(5,6)(8,9)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d4;d3;s4;;s6;d10;s4;;s13;;;;;s15s16;s15s16s17s18;s13s14;s21;;;d1;s6d9;s7;d8s9;d27;s2s19s25;s3s23s29;s7s11s12;s17s18s24;s5s9;s8s21;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s34;s35;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;4.4449,2.5025,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;4.3394,1.5081,0;.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;5.8263,3.6302,0;4.0105,-4.4444,0;-1.3653,-3.0436,0;.8679,-.4978,0;5.255,1.1022,0;0,1.0057,0;5.9258,1.846,0;-.3607,-3.0431,0;5.4224,2.7154,0;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;4.0727,2.8363,0;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;5.3689,3.8321,0;6.2837,3.4282,0;6.0283,4.0876,0;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	CHEMBL5195464_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p0.sdf