CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190750_p7 (2533007)

Formula C₂₃H₃₂FN₈O

MW 455.56

InChIKey AQXBTRKLRVCCRH-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 1

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 3.6188

PSA 94.1

MR 132.661

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.17868

PM7_Total_Energy_ev -5499.43069

PM7_Electronic_Energy_ev -51093.58855

PM7_Dipole_Debye 26.40753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev -4.097

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 552.22

PM7_Electron_Affinity_ev 4.097

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 6.364

PM7_Global_Hardness_ev 3.182

PM7_Global_Softness_ev 0.3142677561282212

PM7_Chemical_Potential_ev -7.279

PM7_Electronigativity_ev 7.279

PM7_Back_Donation_Energy_ev -0.7955

PM7_Electrophilicity_ev 8.325556411062225

OPENEYE_Name 6-[(2~{S})-2-fluoropropyl]-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)CC(C)F

Canonical_SMILES C[C@@H](Cn1ccc2c(c1=O)c(nc(n2)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C)NC1(C)CC1)F

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

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

AuxInfo 1/1/N:20,19,21,13,14,8,11,12,15,16,9,1,22,2,23,4,17,5,3,6,10,7,18,33,24,30,25,26,31,29,28,27,32/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;s9s10s22;s15s16s21;s4s7;s6s18;d10;s23;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;6.0712,2.5086,0;-2.8393,-7.2739,0;4.3394,1.5081,0;5.2053,2.0084,0;-.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;5.7055,1.1425,0;.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;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;4.5895,1.0752,0;4.0893,1.9411,0;4.9552,2.4413,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5190750_p7;CHEMBL5198241_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p7.sdf

Formula	C₂₃H₃₂FN₈O
MW	455.56
InChIKey	AQXBTRKLRVCCRH-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	1
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	3.6188
PSA	94.1
MR	132.661
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.17868
PM7_Total_Energy_ev	-5499.43069
PM7_Electronic_Energy_ev	-51093.58855
PM7_Dipole_Debye	26.40753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	-4.097
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	552.22
PM7_Electron_Affinity_ev	4.097
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	6.364
PM7_Global_Hardness_ev	3.182
PM7_Global_Softness_ev	0.3142677561282212
PM7_Chemical_Potential_ev	-7.279
PM7_Electronigativity_ev	7.279
PM7_Back_Donation_Energy_ev	-0.7955
PM7_Electrophilicity_ev	8.325556411062225
OPENEYE_Name	6-[(2~{S})-2-fluoropropyl]-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)CC(C)F
Canonical_SMILES	C[C@@H](Cn1ccc2c(c1=O)c(nc(n2)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C)NC1(C)CC1)F
InChI	1/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/p+1/fC23H32FN8O/h26,29-30H/q+1
InChI_3D	1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/p+1/t15-/m0/s1
AuxInfo	1/1/N:20,19,21,13,14,8,11,12,15,16,9,1,22,2,23,4,17,5,3,6,10,7,18,33,24,30,25,26,31,29,28,27,32/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;s9s10s22;s15s16s21;s4s7;s6s18;d10;s23;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;6.0712,2.5086,0;-2.8393,-7.2739,0;4.3394,1.5081,0;5.2053,2.0084,0;-.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;5.7055,1.1425,0;.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;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;4.5895,1.0752,0;4.0893,1.9411,0;4.9552,2.4413,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5190750_p7;CHEMBL5198241_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p7.sdf