CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191364_p0 (2533679)

Formula C₂₆H₃₃FN₄O₂

MW 452.57

InChIKey QIGLCSOIUAUGES-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.213

PSA 82.69

MR 135.481

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.97998

PM7_Total_Energy_ev -5441.03784

PM7_Electronic_Energy_ev -49670.96172

PM7_Dipole_Debye 3.64384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 459.38

PM7_COSMO_Volue_cubic_ang 546.65

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.5722410725057303

OPENEYE_Name 8-amino-5-[3-fluoro-4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-(4-hydroxycyclohexyl)-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1cc(c(cc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)O)N)F)CN5CCCC5C

Canonical_SMILES O[C@@H]1CC[C@@H](CC1)N1CCc2c(C1=O)c(N)ncc2c1ccc(c(c1)F)CN1CCC[C@H]1C

InChI 1/C26H33FN4O2/c1-16-3-2-11-30(16)15-18-5-4-17(13-23(18)27)22-14-29-25(28)24-21(22)10-12-31(26(24)33)19-6-8-20(32)9-7-19/h4-5,13-14,16,19-20,32H,2-3,6-12,15H2,1H3,(H2,28,29)/f/h28H2

InChI_3D 1S/C26H33FN4O2/c1-16-3-2-11-30(16)15-18-5-4-17(13-23(18)27)22-14-29-25(28)24-21(22)10-12-31(26(24)33)19-6-8-20(32)9-7-19/h4-5,13-14,16,19-20,32H,2-3,6-12,15H2,1H3,(H2,28,29)/t16-,19-,20+/m1/s1

AuxInfo 1/1/N:25,14,19,1,2,15,16,17,18,13,21,20,3,4,26,24,5,9,22,23,8,6,10,7,11,12,33,30,27,29,28,32,31/E:(6,7)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;;s6d7;s2;s3d9;s7;s7;s8;;;;s15;s16;s14;s13;s14;s15s16;s17s18;s19;s24;s9;s4d11;s12s20s22;s21s24s26;s11;d12;s23;s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s30;s30;s32;/rC:-.8629,-2.2522,0;-.8662,-3.2522,0;.8722,-2.2529,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.0041,-3.7552,0;.8778,-3.2581,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;.4955,-7.2986,0;5.1207,2.5322,0;3.4941,3.1359,0;5.4704,3.4746,0;3.8438,4.0782,0;-.506,-7.2968,0;2.6098,.492,0;.8037,-6.3474,0;4.1343,2.3676,0;4.8338,4.2524,0;-.8161,-6.3445,0;-2.4148,-7.0562,0;.0008,-4.7551,0;-.8707,1.5082,0;2.6141,1.5007,0;-.0025,-5.7551,0;0,3.0178,0;1.7447,3.0118,0;6.3565,5.1148,0;1.7436,-3.7584,0;-1.2958,-2.002,0;-1.2997,-3.5014,0;1.3046,-2.0018,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;.4428,-7.7959,0;.9846,-7.4026,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;5.9014,3.221,0;5.7957,3.8543,0;3.845,4.5782,0;3.3518,4.1672,0;-.9951,-7.4007,0;-.4542,-7.7942,0;3.1026,.5763,0;2.778,.0211,0;1.2602,-6.5513,0;1.0551,-5.9152,0;4.3019,1.8965,0;4.6648,4.723,0;-1.0658,-5.9113,0;-2.6182,-6.5994,0;-2.2115,-7.5129,0;-2.8716,-7.2595,0;-.4992,-4.7535,0;.5008,-4.7568,0;-.433,3.2678,0;.433,3.2678,0;6.3606,5.6148,0;

Duplicates CHEMBL5191364_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191364_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191364_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191364_p0.sdf

Formula	C₂₆H₃₃FN₄O₂
MW	452.57
InChIKey	QIGLCSOIUAUGES-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.213
PSA	82.69
MR	135.481
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.97998
PM7_Total_Energy_ev	-5441.03784
PM7_Electronic_Energy_ev	-49670.96172
PM7_Dipole_Debye	3.64384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	459.38
PM7_COSMO_Volue_cubic_ang	546.65
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.5722410725057303
OPENEYE_Name	8-amino-5-[3-fluoro-4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-(4-hydroxycyclohexyl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cc(c(cc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)O)N)F)CN5CCCC5C
Canonical_SMILES	O[C@@H]1CC[C@@H](CC1)N1CCc2c(C1=O)c(N)ncc2c1ccc(c(c1)F)CN1CCC[C@H]1C
InChI	1/C26H33FN4O2/c1-16-3-2-11-30(16)15-18-5-4-17(13-23(18)27)22-14-29-25(28)24-21(22)10-12-31(26(24)33)19-6-8-20(32)9-7-19/h4-5,13-14,16,19-20,32H,2-3,6-12,15H2,1H3,(H2,28,29)/f/h28H2
InChI_3D	1S/C26H33FN4O2/c1-16-3-2-11-30(16)15-18-5-4-17(13-23(18)27)22-14-29-25(28)24-21(22)10-12-31(26(24)33)19-6-8-20(32)9-7-19/h4-5,13-14,16,19-20,32H,2-3,6-12,15H2,1H3,(H2,28,29)/t16-,19-,20+/m1/s1
AuxInfo	1/1/N:25,14,19,1,2,15,16,17,18,13,21,20,3,4,26,24,5,9,22,23,8,6,10,7,11,12,33,30,27,29,28,32,31/E:(6,7)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;;s6d7;s2;s3d9;s7;s7;s8;;;;s15;s16;s14;s13;s14;s15s16;s17s18;s19;s24;s9;s4d11;s12s20s22;s21s24s26;s11;d12;s23;s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s30;s30;s32;/rC:-.8629,-2.2522,0;-.8662,-3.2522,0;.8722,-2.2529,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.0041,-3.7552,0;.8778,-3.2581,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;.4955,-7.2986,0;5.1207,2.5322,0;3.4941,3.1359,0;5.4704,3.4746,0;3.8438,4.0782,0;-.506,-7.2968,0;2.6098,.492,0;.8037,-6.3474,0;4.1343,2.3676,0;4.8338,4.2524,0;-.8161,-6.3445,0;-2.4148,-7.0562,0;.0008,-4.7551,0;-.8707,1.5082,0;2.6141,1.5007,0;-.0025,-5.7551,0;0,3.0178,0;1.7447,3.0118,0;6.3565,5.1148,0;1.7436,-3.7584,0;-1.2958,-2.002,0;-1.2997,-3.5014,0;1.3046,-2.0018,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;.4428,-7.7959,0;.9846,-7.4026,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;5.9014,3.221,0;5.7957,3.8543,0;3.845,4.5782,0;3.3518,4.1672,0;-.9951,-7.4007,0;-.4542,-7.7942,0;3.1026,.5763,0;2.778,.0211,0;1.2602,-6.5513,0;1.0551,-5.9152,0;4.3019,1.8965,0;4.6648,4.723,0;-1.0658,-5.9113,0;-2.6182,-6.5994,0;-2.2115,-7.5129,0;-2.8716,-7.2595,0;-.4992,-4.7535,0;.5008,-4.7568,0;-.433,3.2678,0;.433,3.2678,0;6.3606,5.6148,0;
Duplicates	CHEMBL5191364_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191364_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191364_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191364_p0.sdf