CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193253_p7 (2535732)

Formula C₂₁H₂₈FN₈O

MW 427.51

InChIKey PJQPSGZYLYTMQG-DSTFASSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.7458

PSA 94.1

MR 123.047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.51569

PM7_Total_Energy_ev -5199.07662

PM7_Electronic_Energy_ev -47221.18257

PM7_Dipole_Debye 22.383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev -4.306

PM7_COSMO_Area_square_ang 414.28

PM7_COSMO_Volue_cubic_ang 500.59

PM7_Electron_Affinity_ev 4.306

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 6.135

PM7_Global_Hardness_ev 3.0675

PM7_Global_Softness_ev 0.32599837000814996

PM7_Chemical_Potential_ev -7.3735

PM7_Electronigativity_ev 7.3735

PM7_Back_Donation_Energy_ev -0.766875

PM7_Electrophilicity_ev 8.862021556642217

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

SMILES c1c(cn(n1)C2CC[NH+](CC2F)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C

Canonical_SMILES C[N@H+]1CC[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)/p+1/fC21H28FN8O/h24,27-28H/q+1

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)/p+1/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:59cCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-2.8393,-7.2739,0;-.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;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5193253_p7;CHEMBL5209502_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p7.sdf

Formula	C₂₁H₂₈FN₈O
MW	427.51
InChIKey	PJQPSGZYLYTMQG-DSTFASSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.7458
PSA	94.1
MR	123.047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.51569
PM7_Total_Energy_ev	-5199.07662
PM7_Electronic_Energy_ev	-47221.18257
PM7_Dipole_Debye	22.383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	-4.306
PM7_COSMO_Area_square_ang	414.28
PM7_COSMO_Volue_cubic_ang	500.59
PM7_Electron_Affinity_ev	4.306
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	6.135
PM7_Global_Hardness_ev	3.0675
PM7_Global_Softness_ev	0.32599837000814996
PM7_Chemical_Potential_ev	-7.3735
PM7_Electronigativity_ev	7.3735
PM7_Back_Donation_Energy_ev	-0.766875
PM7_Electrophilicity_ev	8.862021556642217
OPENEYE_Name	2-[[1-[(1~{S},3~{R},4~{S})-3-fluoro-1-methyl-piperidin-1-ium-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC[NH+](CC2F)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C
Canonical_SMILES	C[N@H+]1CC[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)/p+1/fC21H28FN8O/h24,27-28H/q+1
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)/p+1/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:59cCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-2.8393,-7.2739,0;-.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;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5193253_p7;CHEMBL5209502_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193253_p7.sdf