CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190446 (2532670)

Formula C₂₄H₂₅F₂N₃O

MW 409.48

InChIKey PVCRUASSIJNOAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.6516

PSA 38.13

MR 118.425

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.72941

PM7_Total_Energy_ev -5070.32707

PM7_Electronic_Energy_ev -40112.53246

PM7_Dipole_Debye 4.26333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 425.27

PM7_COSMO_Volue_cubic_ang 487.86

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.5948891349661283

OPENEYE_Name 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]-1-piperidyl]phenyl]-2,6-dimethyl-pyrimidin-4-one

SMILES c1cc(ccc1CC2CCN(CC2)c3ccc(cc3F)n4c(=O)cc(nc4C)C)F

Canonical_SMILES Fc1ccc(cc1)CC1CCN(CC1)c1ccc(cc1F)n1c(C)nc(cc1=O)C

InChI 1/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3

InChI_3D 1S/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,5,6,3,4,17,18,19,20,13,24,7,14,16,8,21,11,9,12,10,15,29,30,25,27,26,28/E:(3,4)(5,6)(9,10)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;d13;s13;;;;s17;s18;s17s18;s14;s16;s8s21;s14d16;s9s15s16;s10s19s20;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-1.9043,10.1988,0;-.5791,11.3186,0;.0021,3.7639,0;-.0023,4.7639,0;-2.5531,10.9666,0;-1.2279,12.0864,0;1.7372,3.7665,0;-.9206,10.3787,0;.8674,3.2626,0;.8675,5.2678,0;-2.2182,11.9143,0;1.7417,4.7716,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7239,7.7844,0;-.011,7.7768,0;1.7284,6.7793,0;-.0066,6.7716,0;.8543,8.2781,0;.8674,-1.4976,0;2.6023,1.5026,0;-.2752,9.6148,0;1.7348,0,0;.8674,1.5126,0;.8631,6.2677,0;-.8675,1.5026,0;-2.8636,12.6781,0;2.607,5.2729,0;-2.0731,9.7281,0;-.0869,11.4064,0;-.4306,3.5132,0;-.436,5.0126,0;-3.0449,10.8766,0;-1.0571,12.5563,0;2.1698,3.5158,0;-.4327,-.2506,0;1.892,8.2554,0;2.2168,7.7003,0;-.5031,7.6883,0;-.1832,8.2462,0;2.2202,6.8692,0;1.9033,6.3109,0;-.1774,6.3017,0;-.4992,6.8572,0;1.1736,8.6629,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;.1067,9.9375,0;-.6571,9.2921,0;

Duplicates CHEMBL5190446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190446.sdf

Formula	C₂₄H₂₅F₂N₃O
MW	409.48
InChIKey	PVCRUASSIJNOAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.6516
PSA	38.13
MR	118.425
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.72941
PM7_Total_Energy_ev	-5070.32707
PM7_Electronic_Energy_ev	-40112.53246
PM7_Dipole_Debye	4.26333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	425.27
PM7_COSMO_Volue_cubic_ang	487.86
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.5948891349661283
OPENEYE_Name	3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]-1-piperidyl]phenyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1cc(ccc1CC2CCN(CC2)c3ccc(cc3F)n4c(=O)cc(nc4C)C)F
Canonical_SMILES	Fc1ccc(cc1)CC1CCN(CC1)c1ccc(cc1F)n1c(C)nc(cc1=O)C
InChI	1/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3
InChI_3D	1S/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,5,6,3,4,17,18,19,20,13,24,7,14,16,8,21,11,9,12,10,15,29,30,25,27,26,28/E:(3,4)(5,6)(9,10)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;d13;s13;;;;s17;s18;s17s18;s14;s16;s8s21;s14d16;s9s15s16;s10s19s20;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-1.9043,10.1988,0;-.5791,11.3186,0;.0021,3.7639,0;-.0023,4.7639,0;-2.5531,10.9666,0;-1.2279,12.0864,0;1.7372,3.7665,0;-.9206,10.3787,0;.8674,3.2626,0;.8675,5.2678,0;-2.2182,11.9143,0;1.7417,4.7716,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7239,7.7844,0;-.011,7.7768,0;1.7284,6.7793,0;-.0066,6.7716,0;.8543,8.2781,0;.8674,-1.4976,0;2.6023,1.5026,0;-.2752,9.6148,0;1.7348,0,0;.8674,1.5126,0;.8631,6.2677,0;-.8675,1.5026,0;-2.8636,12.6781,0;2.607,5.2729,0;-2.0731,9.7281,0;-.0869,11.4064,0;-.4306,3.5132,0;-.436,5.0126,0;-3.0449,10.8766,0;-1.0571,12.5563,0;2.1698,3.5158,0;-.4327,-.2506,0;1.892,8.2554,0;2.2168,7.7003,0;-.5031,7.6883,0;-.1832,8.2462,0;2.2202,6.8692,0;1.9033,6.3109,0;-.1774,6.3017,0;-.4992,6.8572,0;1.1736,8.6629,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;.1067,9.9375,0;-.6571,9.2921,0;
Duplicates	CHEMBL5190446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190446.sdf