CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103560_s0 (3665)

Formula C₂₉H₃₁FN₄O

MW 470.59

InChIKey LQRMBTMBFJSWNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.91418

PSA 60.23

MR 142.344

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.92578

PM7_Total_Energy_ev -5484.4141

PM7_Electronic_Energy_ev -55780.30662

PM7_Dipole_Debye 4.82488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 438.66

PM7_COSMO_Volue_cubic_ang 589.02

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 2.650863078241005

OPENEYE_Name (2~{S})-2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenyl-propanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C(C)(C)C(c3ccccc3)(c4ccccc4)F

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C(C(c1ccccc1)(c1ccccc1)F)(C)C

InChI 1/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3

InChI_3D 1S/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3/t26-/m1/s1

AuxInfo 1/0/N:24,25,26,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,18,15,16,17,27,19,29,28,35,30,31,33,32,34/E:(2,3)(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;;;s1s17;s15s16;s19s25s26s28;t1;d14s18;s19s20s21;s22s23s27;d19;s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.883,.4856,0;6.4924,-8.5262,0;10.2583,-4.7712,0;5.6256,-8.0274,0;7.3606,-8.0299,0;9.7595,-5.638,0;9.762,-3.903,0;-.8675,.4975,0;5.6271,-7.0222,0;7.3621,-7.0247,0;8.7543,-5.6365,0;8.7568,-3.9015,0;;-.8675,1.5027,0;6.4953,-6.5158,0;8.2479,-4.7683,0;.8675,.4975,0;.8675,1.5027,0;6.5008,-2.7658,0;4.9907,-.8886,0;4.1211,-2.3897,0;4.121,-.3848,0;3.2514,-1.8859,0;2.3856,2.3732,0;7.4993,-3.7672,0;5.4993,-3.7643,0;2.3818,-.3797,0;6.4979,-4.7658,0;6.4993,-3.7658,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;7.3675,-2.267,0;5.4979,-4.7643,0;6.4917,-9.0262,0;10.7583,-4.772,0;5.1926,-8.2774,0;7.7929,-8.2812,0;10.0095,-6.071,0;10.0133,-3.4707,0;-1.3001,.2469,0;5.1937,-6.7729,0;7.7962,-6.7766,0;8.505,-6.0699,0;8.5087,-3.4674,0;0,-.5,0;-1.3012,1.7514,0;5.4828,-.977,0;5.1628,-.4192,0;3.7995,-2.7726,0;4.4427,-2.7726,0;4.4437,-.0028,0;3.8016,-.0001,0;2.7588,-1.8003,0;3.0806,-2.3558,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.5,-3.2672,0;7.4986,-4.2672,0;7.9993,-3.7679,0;5.4986,-4.2643,0;4.9993,-3.7636,0;5.5,-3.2643,0;2.1311,-.8123,0;

Duplicates CHEMBL103560_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103560_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103560_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103560_s0.sdf

Formula	C₂₉H₃₁FN₄O
MW	470.59
InChIKey	LQRMBTMBFJSWNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.91418
PSA	60.23
MR	142.344
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.92578
PM7_Total_Energy_ev	-5484.4141
PM7_Electronic_Energy_ev	-55780.30662
PM7_Dipole_Debye	4.82488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	438.66
PM7_COSMO_Volue_cubic_ang	589.02
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	2.650863078241005
OPENEYE_Name	(2~{S})-2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenyl-propanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C(C)(C)C(c3ccccc3)(c4ccccc4)F
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C(C(c1ccccc1)(c1ccccc1)F)(C)C
InChI	1/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3
InChI_3D	1S/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3/t26-/m1/s1
AuxInfo	1/0/N:24,25,26,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,18,15,16,17,27,19,29,28,35,30,31,33,32,34/E:(2,3)(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;;;s1s17;s15s16;s19s25s26s28;t1;d14s18;s19s20s21;s22s23s27;d19;s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.883,.4856,0;6.4924,-8.5262,0;10.2583,-4.7712,0;5.6256,-8.0274,0;7.3606,-8.0299,0;9.7595,-5.638,0;9.762,-3.903,0;-.8675,.4975,0;5.6271,-7.0222,0;7.3621,-7.0247,0;8.7543,-5.6365,0;8.7568,-3.9015,0;;-.8675,1.5027,0;6.4953,-6.5158,0;8.2479,-4.7683,0;.8675,.4975,0;.8675,1.5027,0;6.5008,-2.7658,0;4.9907,-.8886,0;4.1211,-2.3897,0;4.121,-.3848,0;3.2514,-1.8859,0;2.3856,2.3732,0;7.4993,-3.7672,0;5.4993,-3.7643,0;2.3818,-.3797,0;6.4979,-4.7658,0;6.4993,-3.7658,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;7.3675,-2.267,0;5.4979,-4.7643,0;6.4917,-9.0262,0;10.7583,-4.772,0;5.1926,-8.2774,0;7.7929,-8.2812,0;10.0095,-6.071,0;10.0133,-3.4707,0;-1.3001,.2469,0;5.1937,-6.7729,0;7.7962,-6.7766,0;8.505,-6.0699,0;8.5087,-3.4674,0;0,-.5,0;-1.3012,1.7514,0;5.4828,-.977,0;5.1628,-.4192,0;3.7995,-2.7726,0;4.4427,-2.7726,0;4.4437,-.0028,0;3.8016,-.0001,0;2.7588,-1.8003,0;3.0806,-2.3558,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.5,-3.2672,0;7.4986,-4.2672,0;7.9993,-3.7679,0;5.4986,-4.2643,0;4.9993,-3.7636,0;5.5,-3.2643,0;2.1311,-.8123,0;
Duplicates	CHEMBL103560_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103560_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103560_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103560_s0.sdf