CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188816_p7 (2530812)

Formula C₂₃H₃₂FN₈O

MW 455.56

InChIKey MHQQCIQHLUQXTK-ORQJQHGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1.76

logP 3.7913

PSA 94.1

MR 132.661

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.62522

PM7_Total_Energy_ev -5499.13469

PM7_Electronic_Energy_ev -51342.87897

PM7_Dipole_Debye 24.35277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev -4.071

PM7_COSMO_Area_square_ang 451.38

PM7_COSMO_Volue_cubic_ang 551.03

PM7_Electron_Affinity_ev 4.071

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -7.25

PM7_Electronigativity_ev 7.25

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 8.267143755898081

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

SMILES c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C(C)CF

Canonical_SMILES FC[C@@H](n1ccc2c(c1=O)c(nc(n2)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C)NC1(C)CC1)C

InChI 1/C23H31FN8O/c1-15(12-24)31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-13-25-32(14-16)17-4-9-30(3)10-5-17/h6,11,13-15,17H,4-5,7-10,12H2,1-3H3,(H2,26,27,28,29)/p+1/fC23H32FN8O/h26,29-30H/q+1

InChI_3D 1S/C23H31FN8O/c1-15(12-24)31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-13-25-32(14-16)17-4-9-30(3)10-5-17/h6,11,13-15,17H,4-5,7-10,12H2,1-3H3,(H2,26,27,28,29)/p+1/t15-/m0/s1

AuxInfo 1/1/N:20,19,21,13,14,8,11,12,15,16,9,22,1,2,23,4,17,5,3,6,10,7,18,33,24,30,25,26,31,29,28,27,32/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s14;s13s14;s11s12;s18;;;;s20s22;d1;s5d7;d6s7;s2s17s24;s9s10s23;s15s16s21;s4s7;s6s18;d10;s22;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s31;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;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;5.489,1.0174,0;-2.8393,-7.2739,0;4.4886,2.7492,0;4.9888,1.8833,0;-.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;3.9883,3.6151,0;.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;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;5.922,1.2675,0;5.0561,.7673,0;5.7392,.5845,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;4.0556,2.4991,0;4.9215,2.9993,0;5.4218,2.1334,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5188816_p7;CHEMBL5193438_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188816_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188816_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188816_p7.sdf

Formula	C₂₃H₃₂FN₈O
MW	455.56
InChIKey	MHQQCIQHLUQXTK-ORQJQHGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1.76
logP	3.7913
PSA	94.1
MR	132.661
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.62522
PM7_Total_Energy_ev	-5499.13469
PM7_Electronic_Energy_ev	-51342.87897
PM7_Dipole_Debye	24.35277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	-4.071
PM7_COSMO_Area_square_ang	451.38
PM7_COSMO_Volue_cubic_ang	551.03
PM7_Electron_Affinity_ev	4.071
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-7.25
PM7_Electronigativity_ev	7.25
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	8.267143755898081
OPENEYE_Name	6-[(1~{S})-2-fluoro-1-methyl-ethyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C(C)CF
Canonical_SMILES	FC[C@@H](n1ccc2c(c1=O)c(nc(n2)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C)NC1(C)CC1)C
InChI	1/C23H31FN8O/c1-15(12-24)31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-13-25-32(14-16)17-4-9-30(3)10-5-17/h6,11,13-15,17H,4-5,7-10,12H2,1-3H3,(H2,26,27,28,29)/p+1/fC23H32FN8O/h26,29-30H/q+1
InChI_3D	1S/C23H31FN8O/c1-15(12-24)31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-13-25-32(14-16)17-4-9-30(3)10-5-17/h6,11,13-15,17H,4-5,7-10,12H2,1-3H3,(H2,26,27,28,29)/p+1/t15-/m0/s1
AuxInfo	1/1/N:20,19,21,13,14,8,11,12,15,16,9,22,1,2,23,4,17,5,3,6,10,7,18,33,24,30,25,26,31,29,28,27,32/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s14;s13s14;s11s12;s18;;;;s20s22;d1;s5d7;d6s7;s2s17s24;s9s10s23;s15s16s21;s4s7;s6s18;d10;s22;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s31;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;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;5.489,1.0174,0;-2.8393,-7.2739,0;4.4886,2.7492,0;4.9888,1.8833,0;-.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;3.9883,3.6151,0;.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;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;5.922,1.2675,0;5.0561,.7673,0;5.7392,.5845,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;4.0556,2.4991,0;4.9215,2.9993,0;5.4218,2.1334,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5188816_p7;CHEMBL5193438_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188816_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188816_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188816_p7.sdf