CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186763 (2528637)

Formula C₂₈H₂₈FN₃O

MW 441.55

InChIKey MOJUTJYGPCKNGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

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 1

XLogP3 0

XLogP 5.76

logP 5.6657

PSA 38.13

MR 135.973

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.15165

PM7_Total_Energy_ev -5136.20843

PM7_Electronic_Energy_ev -44837.95474

PM7_Dipole_Debye 3.89091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.234

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 458.47

PM7_COSMO_Volue_cubic_ang 536.44

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.234

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 2.7387360215053764

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

SMILES c1ccc2c(c1)cccc2CC3CCN(CC3)c4ccc(cc4F)n5c(=O)cc(nc5C)C

Canonical_SMILES Cc1cc(=O)n(c(n1)C)c1ccc(c(c1)F)N1CCC(CC1)Cc1cccc2c1cccc2

InChI 1/C28H28FN3O/c1-19-16-28(33)32(20(2)30-19)24-10-11-27(26(29)18-24)31-14-12-21(13-15-31)17-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,16,18,21H,12-15,17H2,1-2H3

InChI_3D 1S/C28H28FN3O/c1-19-16-28(33)32(20(2)30-19)24-10-11-27(26(29)18-24)31-14-12-21(13-15-31)17-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,16,18,21H,12-15,17H2,1-2H3

AuxInfo 1/0/N:26,27,1,2,3,4,6,7,5,8,9,21,22,23,24,17,28,10,18,20,25,11,13,14,12,16,15,19,33,29,31,30,32/E:(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;d7s12;s8d10;s9;s10d15;;d17;s17;;;;s21;s22;s21s22;s18;s20;s13s25;s18d20;s14s19s20;s15s23s24;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:.0977,13.21,0;.7447,12.4401,0;-2.561,10.9728,0;-.887,13.0327,0;.407,11.493,0;-2.2166,11.9168,0;-1.913,10.2037,0;.0021,3.7639,0;-.0023,4.7639,0;1.7372,3.7665,0;-1.2321,12.0924,0;-.5841,11.3233,0;-.9206,10.3787,0;.8674,3.2626,0;.8675,5.2678,0;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;2.607,5.2729,0;.2677,13.6802,0;1.2368,12.5287,0;-3.0534,10.8856,0;-1.2086,13.4156,0;.7287,11.1102,0;-2.5383,12.2996,0;-2.0835,9.7337,0;-.4306,3.5132,0;-.436,5.0126,0;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 CHEMBL5186763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186763.sdf

Formula	C₂₈H₂₈FN₃O
MW	441.55
InChIKey	MOJUTJYGPCKNGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
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	1
XLogP3	0
XLogP	5.76
logP	5.6657
PSA	38.13
MR	135.973
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.15165
PM7_Total_Energy_ev	-5136.20843
PM7_Electronic_Energy_ev	-44837.95474
PM7_Dipole_Debye	3.89091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.234
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	458.47
PM7_COSMO_Volue_cubic_ang	536.44
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.234
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	2.7387360215053764
OPENEYE_Name	3-[3-fluoro-4-[4-(1-naphthylmethyl)-1-piperidyl]phenyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1ccc2c(c1)cccc2CC3CCN(CC3)c4ccc(cc4F)n5c(=O)cc(nc5C)C
Canonical_SMILES	Cc1cc(=O)n(c(n1)C)c1ccc(c(c1)F)N1CCC(CC1)Cc1cccc2c1cccc2
InChI	1/C28H28FN3O/c1-19-16-28(33)32(20(2)30-19)24-10-11-27(26(29)18-24)31-14-12-21(13-15-31)17-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,16,18,21H,12-15,17H2,1-2H3
InChI_3D	1S/C28H28FN3O/c1-19-16-28(33)32(20(2)30-19)24-10-11-27(26(29)18-24)31-14-12-21(13-15-31)17-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,16,18,21H,12-15,17H2,1-2H3
AuxInfo	1/0/N:26,27,1,2,3,4,6,7,5,8,9,21,22,23,24,17,28,10,18,20,25,11,13,14,12,16,15,19,33,29,31,30,32/E:(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;d7s12;s8d10;s9;s10d15;;d17;s17;;;;s21;s22;s21s22;s18;s20;s13s25;s18d20;s14s19s20;s15s23s24;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:.0977,13.21,0;.7447,12.4401,0;-2.561,10.9728,0;-.887,13.0327,0;.407,11.493,0;-2.2166,11.9168,0;-1.913,10.2037,0;.0021,3.7639,0;-.0023,4.7639,0;1.7372,3.7665,0;-1.2321,12.0924,0;-.5841,11.3233,0;-.9206,10.3787,0;.8674,3.2626,0;.8675,5.2678,0;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;2.607,5.2729,0;.2677,13.6802,0;1.2368,12.5287,0;-3.0534,10.8856,0;-1.2086,13.4156,0;.7287,11.1102,0;-2.5383,12.2996,0;-2.0835,9.7337,0;-.4306,3.5132,0;-.436,5.0126,0;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	CHEMBL5186763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186763.sdf