CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186299_p0 (2528143)

Formula C₂₇H₃₃FN₄O₂

MW 464.58

InChIKey PQUROINPGBJKQH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.2225

PSA 65.54

MR 137.695

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.02145

PM7_Total_Energy_ev -5563.15742

PM7_Electronic_Energy_ev -49675.3629

PM7_Dipole_Debye 9.76002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 481.08

PM7_COSMO_Volue_cubic_ang 570.84

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.9742374109555394

OPENEYE_Name 5-[4-[[(1~{R},3~{S},5~{S})-7-cyclohexyl-3-fluoro-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ccc1c2ccc(nc2)C(=O)NC)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)F

Canonical_SMILES CNC(=O)c1ccc(cn1)c1ccc(cc1)CN1C[C@H](C[C@@]21CCN(C2=O)C1CCCCC1)F

InChI 1/C27H33FN4O2/c1-29-25(33)24-12-11-21(16-30-24)20-9-7-19(8-10-20)17-31-18-22(28)15-27(31)13-14-32(26(27)34)23-5-3-2-4-6-23/h7-12,16,22-23H,2-6,13-15,17-18H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H33FN4O2/c1-29-25(33)24-12-11-21(16-30-24)20-9-7-19(8-10-20)17-31-18-22(28)15-27(31)13-14-32(26(27)34)23-5-3-2-4-6-23/h7-12,16,22-23H,2-6,13-15,17-18H2,1H3,(H,29,33)/t22-,27-/m0/s1

AuxInfo 1/1/N:26,14,15,16,17,18,4,5,1,2,3,6,19,21,20,7,27,22,10,8,9,24,23,11,13,12,25,34,31,28,30,29,33,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;s10;s7d11;s12s21s23;s22s25s27;s13s26;d12;d13;s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s31;/rC:1.42,-4.6385,0;3.0728,-4.1107,0;3.6788,-6.0154,0;1.1142,-3.6809,0;2.767,-3.1531,0;3.9871,-6.9667,0;2.0267,-6.5457,0;2.3977,-4.8485,0;2.702,-5.8011,0;1.7862,-2.9334,0;3.3118,-7.7112,0;2.1336,-.3137,0;3.6202,-8.6625,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;4.9438,-.1177,0;5.0768,-1.8476,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.0051,1.0001,0;1.5416,.4923,0;4.9066,-9.8223,0;1.482,-1.9808,0;2.3282,-7.5045,0;3.0832,0,0;.9496,-.3137,0;4.5982,-8.871,0;1.8294,-1.2663,0;2.9506,-9.4052,0;-.9899,.9006,0;1.0841,-5.0088,0;3.5612,-4.2178,0;4.0147,-5.645,0;.6254,-3.5759,0;3.1045,-2.7842,0;4.476,-7.0717,0;1.5383,-6.4385,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;-.0964,1.4897,0;5.3823,-9.6681,0;4.431,-9.9765,0;5.0608,-10.2979,0;1.0057,-2.1329,0;1.9583,-1.8287,0;4.933,-8.4997,0;

Duplicates CHEMBL5186299_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p0.sdf

Formula	C₂₇H₃₃FN₄O₂
MW	464.58
InChIKey	PQUROINPGBJKQH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.2225
PSA	65.54
MR	137.695
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.02145
PM7_Total_Energy_ev	-5563.15742
PM7_Electronic_Energy_ev	-49675.3629
PM7_Dipole_Debye	9.76002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	481.08
PM7_COSMO_Volue_cubic_ang	570.84
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.9742374109555394
OPENEYE_Name	5-[4-[[(1~{R},3~{S},5~{S})-7-cyclohexyl-3-fluoro-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)NC)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)F
Canonical_SMILES	CNC(=O)c1ccc(cn1)c1ccc(cc1)CN1C[C@H](C[C@@]21CCN(C2=O)C1CCCCC1)F
InChI	1/C27H33FN4O2/c1-29-25(33)24-12-11-21(16-30-24)20-9-7-19(8-10-20)17-31-18-22(28)15-27(31)13-14-32(26(27)34)23-5-3-2-4-6-23/h7-12,16,22-23H,2-6,13-15,17-18H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H33FN4O2/c1-29-25(33)24-12-11-21(16-30-24)20-9-7-19(8-10-20)17-31-18-22(28)15-27(31)13-14-32(26(27)34)23-5-3-2-4-6-23/h7-12,16,22-23H,2-6,13-15,17-18H2,1H3,(H,29,33)/t22-,27-/m0/s1
AuxInfo	1/1/N:26,14,15,16,17,18,4,5,1,2,3,6,19,21,20,7,27,22,10,8,9,24,23,11,13,12,25,34,31,28,30,29,33,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;s10;s7d11;s12s21s23;s22s25s27;s13s26;d12;d13;s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s31;/rC:1.42,-4.6385,0;3.0728,-4.1107,0;3.6788,-6.0154,0;1.1142,-3.6809,0;2.767,-3.1531,0;3.9871,-6.9667,0;2.0267,-6.5457,0;2.3977,-4.8485,0;2.702,-5.8011,0;1.7862,-2.9334,0;3.3118,-7.7112,0;2.1336,-.3137,0;3.6202,-8.6625,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;4.9438,-.1177,0;5.0768,-1.8476,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.0051,1.0001,0;1.5416,.4923,0;4.9066,-9.8223,0;1.482,-1.9808,0;2.3282,-7.5045,0;3.0832,0,0;.9496,-.3137,0;4.5982,-8.871,0;1.8294,-1.2663,0;2.9506,-9.4052,0;-.9899,.9006,0;1.0841,-5.0088,0;3.5612,-4.2178,0;4.0147,-5.645,0;.6254,-3.5759,0;3.1045,-2.7842,0;4.476,-7.0717,0;1.5383,-6.4385,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;-.0964,1.4897,0;5.3823,-9.6681,0;4.431,-9.9765,0;5.0608,-10.2979,0;1.0057,-2.1329,0;1.9583,-1.8287,0;4.933,-8.4997,0;
Duplicates	CHEMBL5186299_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p0.sdf