CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193253_p0 (2535731)

Formula C₂₁H₂₇FN₈O

MW 426.5

InChIKey PJQPSGZYLYTMQG-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 0.87

logP 2.5316

PSA 92.9

MR 122.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.4466

PM7_Total_Energy_ev -5192.22694

PM7_Electronic_Energy_ev -46668.66674

PM7_Dipole_Debye 0.97468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 412.42

PM7_COSMO_Volue_cubic_ang 496.43

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.3813662352022895

OPENEYE_Name 2-[[1-[(1~{S},3~{R},4~{S})-3-fluoro-1-methyl-4-piperidyl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CCN(CC2F)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C

Canonical_SMILES CN1CC[C@@H]([C@@H](C1)F)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C

InChI 1/C21H27FN8O/c1-21(6-7-21)27-18-17-15(4-9-29(3)19(17)31)25-20(26-18)24-13-10-23-30(11-13)16-5-8-28(2)12-14(16)22/h4,9-11,14,16H,5-8,12H2,1-3H3,(H2,24,25,26,27)/f/h24,27H

InChI_3D 1S/C21H27FN8O/c1-21(6-7-21)27-18-17-15(4-9-29(3)19(17)31)25-20(26-18)24-13-10-23-30(11-13)16-5-8-28(2)12-14(16)22/h4,9-11,14,16H,5-8,12H2,1-3H3,(H2,24,25,26,27)/t14-,16+/m1/s1

AuxInfo 1/1/N:19,21,20,8,13,11,12,14,9,1,2,15,4,17,5,16,3,6,10,7,18,31,22,28,23,24,29,27,26,25,30/E:(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;s13;;s13;s15s16;s11s12;s18;;;d1;s5d7;d6s7;s2s16s22;s9s10s20;s14s15s21;s4s7;s6s18;d10;s17;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s28;s29;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;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;-2.7799,-4.4115,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;-1.0492,-4.2898,0;.0019,3.7635,0;-.6415,2.9979,0;4.3394,1.5081,0;-1.7383,-6.8573,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-.0545,-4.393,0;.4202,-1.9329,0;-2.1483,-1.9383,0;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;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.9125,-3.8089,0;-.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;-1.2396,-6.8223,0;-2.2371,-6.8924,0;-1.7033,-7.3561,0;-1.2987,-.2518,0;1.3009,3.5135,0;

Duplicates CHEMBL5193253_p0;CHEMBL5209502_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p0.sdf

Formula	C₂₁H₂₇FN₈O
MW	426.5
InChIKey	PJQPSGZYLYTMQG-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	0.87
logP	2.5316
PSA	92.9
MR	122.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.4466
PM7_Total_Energy_ev	-5192.22694
PM7_Electronic_Energy_ev	-46668.66674
PM7_Dipole_Debye	0.97468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	412.42
PM7_COSMO_Volue_cubic_ang	496.43
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.3813662352022895
OPENEYE_Name	2-[[1-[(1~{S},3~{R},4~{S})-3-fluoro-1-methyl-4-piperidyl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CCN(CC2F)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C
Canonical_SMILES	CN1CC[C@@H]([C@@H](C1)F)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C
InChI	1/C21H27FN8O/c1-21(6-7-21)27-18-17-15(4-9-29(3)19(17)31)25-20(26-18)24-13-10-23-30(11-13)16-5-8-28(2)12-14(16)22/h4,9-11,14,16H,5-8,12H2,1-3H3,(H2,24,25,26,27)/f/h24,27H
InChI_3D	1S/C21H27FN8O/c1-21(6-7-21)27-18-17-15(4-9-29(3)19(17)31)25-20(26-18)24-13-10-23-30(11-13)16-5-8-28(2)12-14(16)22/h4,9-11,14,16H,5-8,12H2,1-3H3,(H2,24,25,26,27)/t14-,16+/m1/s1
AuxInfo	1/1/N:19,21,20,8,13,11,12,14,9,1,2,15,4,17,5,16,3,6,10,7,18,31,22,28,23,24,29,27,26,25,30/E:(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;s13;;s13;s15s16;s11s12;s18;;;d1;s5d7;d6s7;s2s16s22;s9s10s20;s14s15s21;s4s7;s6s18;d10;s17;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s28;s29;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;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;-2.7799,-4.4115,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;-1.0492,-4.2898,0;.0019,3.7635,0;-.6415,2.9979,0;4.3394,1.5081,0;-1.7383,-6.8573,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-.0545,-4.393,0;.4202,-1.9329,0;-2.1483,-1.9383,0;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;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.9125,-3.8089,0;-.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;-1.2396,-6.8223,0;-2.2371,-6.8924,0;-1.7033,-7.3561,0;-1.2987,-.2518,0;1.3009,3.5135,0;
Duplicates	CHEMBL5193253_p0;CHEMBL5209502_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p0.sdf