CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190750_p0 (2533006)

Formula C₂₃H₃₁FN₈O

MW 454.55

InChIKey AQXBTRKLRVCCRH-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

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 1.76

logP 3.4046

PSA 92.9

MR 131.698

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.88843

PM7_Total_Energy_ev -5492.4558

PM7_Electronic_Energy_ev -50645.94692

PM7_Dipole_Debye 3.62022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 451.73

PM7_COSMO_Volue_cubic_ang 542.19

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.4314862816827802

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

SMILES c1c(cn(n1)C2CCN(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)C1CCN(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)/f/h26,29H

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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7383,-6.8573,0;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;-1.2396,-6.8223,0;-2.2371,-6.8924,0;-1.7033,-7.3561,0;4.5895,1.0752,0;4.0893,1.9411,0;4.9552,2.4413,0;-1.2987,-.2518,0;1.3009,3.5135,0;

Duplicates CHEMBL5190750_p0;CHEMBL5198241_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p0.sdf

Formula	C₂₃H₃₁FN₈O
MW	454.55
InChIKey	AQXBTRKLRVCCRH-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
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	1.76
logP	3.4046
PSA	92.9
MR	131.698
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.88843
PM7_Total_Energy_ev	-5492.4558
PM7_Electronic_Energy_ev	-50645.94692
PM7_Dipole_Debye	3.62022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	451.73
PM7_COSMO_Volue_cubic_ang	542.19
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.4314862816827802
OPENEYE_Name	6-[(2~{S})-2-fluoropropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methyl-4-piperidyl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CCN(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)C1CCN(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)/f/h26,29H
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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7383,-6.8573,0;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;-1.2396,-6.8223,0;-2.2371,-6.8924,0;-1.7033,-7.3561,0;4.5895,1.0752,0;4.0893,1.9411,0;4.9552,2.4413,0;-1.2987,-.2518,0;1.3009,3.5135,0;
Duplicates	CHEMBL5190750_p0;CHEMBL5198241_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190750_p0.sdf