CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197495_p7 (2540364)

Formula C₂₃H₂₃F₃N₃O

MW 414.45

InChIKey PXKMCRDQIOYJJY-GUMFBKFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.9719

PSA 49.33

MR 118.257

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.39197

PM7_Total_Energy_ev -5380.08262

PM7_Electronic_Energy_ev -41569.67761

PM7_Dipole_Debye 24.46045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.807

PM7_LUMO_Energy_ev -4.434

PM7_COSMO_Area_square_ang 403.37

PM7_COSMO_Volue_cubic_ang 474.96

PM7_Electron_Affinity_ev 4.434

PM7_Ionization_Energy_ev 10.807

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -7.6205

PM7_Electronigativity_ev 7.6205

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 9.112195237721638

OPENEYE_Name 2-[4-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCC(CC5)(F)F

Canonical_SMILES Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1ccc(cc1)C[NH+]1CCC(CC1)(F)F

InChI 1/C23H22F3N3O/c24-16-11-18-20-17(5-8-27-22(18)30)21(28-19(20)12-16)15-3-1-14(2-4-15)13-29-9-6-23(25,26)7-10-29/h1-4,11-12,28H,5-10,13H2,(H,27,30)/p+1/fC23H23F3N3O/h27,29H/q+1

InChI_3D 1S/C23H22F3N3O/c24-16-11-18-20-17(5-8-27-22(18)30)21(28-19(20)12-16)15-3-1-14(2-4-15)13-29-9-6-23(25,26)7-10-29/h1-4,11-12,28H,5-10,13H2,(H,27,30)/p+1

AuxInfo 1/1/N:3,4,1,2,16,17,18,19,20,21,5,6,23,11,8,13,10,9,12,7,14,15,22,28,29,30,25,24,26,27/E:(1,2)(3,4)(6,7)(9,10)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;d15;s13;s22;s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s26;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-6.2012,8.5952,0;-4.496,8.8993,0;-5.0852,7.2706,0;-3.0671,5.6511,0;-6.0256,7.6107,0;-4.7088,6.3441,0;-1.7718,4.1135,0;-4.3205,7.9148,0;-5.4364,9.2395,0;-3.7114,6.4158,0;-6.8779,7.0876,0;-5.3058,5.4822,0;-.8675,.4975,0;.8675,.4975,0;-6.3006,5.3806,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.4714,7.3866,0;-7.0003,6.0951,0;0,2.0104,0;-7.719,7.6285,0;-5.612,10.2239,0;.642,-.7667,0;-.642,-.7667,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-6.6714,8.7653,0;-4.1137,9.2215,0;-4.8356,5.3121,0;-5.367,4.9859,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.1404,4.907,0;-6.7267,5.1191,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0082,7.5748,0;-7.4739,5.935,0;.3221,2.3928,0;

Duplicates CHEMBL5197495_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197495_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197495_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197495_p7.sdf

Formula	C₂₃H₂₃F₃N₃O
MW	414.45
InChIKey	PXKMCRDQIOYJJY-GUMFBKFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.9719
PSA	49.33
MR	118.257
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.39197
PM7_Total_Energy_ev	-5380.08262
PM7_Electronic_Energy_ev	-41569.67761
PM7_Dipole_Debye	24.46045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.807
PM7_LUMO_Energy_ev	-4.434
PM7_COSMO_Area_square_ang	403.37
PM7_COSMO_Volue_cubic_ang	474.96
PM7_Electron_Affinity_ev	4.434
PM7_Ionization_Energy_ev	10.807
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-7.6205
PM7_Electronigativity_ev	7.6205
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	9.112195237721638
OPENEYE_Name	2-[4-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCC(CC5)(F)F
Canonical_SMILES	Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1ccc(cc1)C[NH+]1CCC(CC1)(F)F
InChI	1/C23H22F3N3O/c24-16-11-18-20-17(5-8-27-22(18)30)21(28-19(20)12-16)15-3-1-14(2-4-15)13-29-9-6-23(25,26)7-10-29/h1-4,11-12,28H,5-10,13H2,(H,27,30)/p+1/fC23H23F3N3O/h27,29H/q+1
InChI_3D	1S/C23H22F3N3O/c24-16-11-18-20-17(5-8-27-22(18)30)21(28-19(20)12-16)15-3-1-14(2-4-15)13-29-9-6-23(25,26)7-10-29/h1-4,11-12,28H,5-10,13H2,(H,27,30)/p+1
AuxInfo	1/1/N:3,4,1,2,16,17,18,19,20,21,5,6,23,11,8,13,10,9,12,7,14,15,22,28,29,30,25,24,26,27/E:(1,2)(3,4)(6,7)(9,10)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;d15;s13;s22;s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s26;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-6.2012,8.5952,0;-4.496,8.8993,0;-5.0852,7.2706,0;-3.0671,5.6511,0;-6.0256,7.6107,0;-4.7088,6.3441,0;-1.7718,4.1135,0;-4.3205,7.9148,0;-5.4364,9.2395,0;-3.7114,6.4158,0;-6.8779,7.0876,0;-5.3058,5.4822,0;-.8675,.4975,0;.8675,.4975,0;-6.3006,5.3806,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.4714,7.3866,0;-7.0003,6.0951,0;0,2.0104,0;-7.719,7.6285,0;-5.612,10.2239,0;.642,-.7667,0;-.642,-.7667,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-6.6714,8.7653,0;-4.1137,9.2215,0;-4.8356,5.3121,0;-5.367,4.9859,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.1404,4.907,0;-6.7267,5.1191,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0082,7.5748,0;-7.4739,5.935,0;.3221,2.3928,0;
Duplicates	CHEMBL5197495_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197495_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197495_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197495_p7.sdf