CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186064_p0 (2527888)

Formula C₂₈H₃₅FN₄O₃

MW 494.61

InChIKey CFZAXHDAKRRCDZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.7745

PSA 85.77

MR 143.571

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.21175

PM7_Total_Energy_ev -6008.49317

PM7_Electronic_Energy_ev -56369.84966

PM7_Dipole_Debye 8.31085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 501.86

PM7_COSMO_Volue_cubic_ang 600.89

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 3.0373621197252207

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

SMILES c1cc(ncc1c2cc(ccc2F)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O)C(=O)NCC

Canonical_SMILES CCNC(=O)c1ccc(cn1)c1cc(ccc1F)CN1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O

InChI 1/C28H35FN4O3/c1-2-30-26(35)25-11-9-20(16-31-25)23-14-19(8-10-24(23)29)17-32-18-22(34)15-28(32)12-13-33(27(28)36)21-6-4-3-5-7-21/h8-11,14,16,21-22,34H,2-7,12-13,15,17-18H2,1H3,(H,30,35)/f/h30H

InChI_3D 1S/C28H35FN4O3/c1-2-30-26(35)25-11-9-20(16-31-25)23-14-19(8-10-24(23)29)17-32-18-22(34)15-28(32)12-13-33(27(28)36)21-6-4-3-5-7-21/h8-11,14,16,21-22,34H,2-7,12-13,15,17-18H2,1H3,(H,30,35)/t22-,28+/m1/s1

AuxInfo 1/1/N:26,28,14,15,16,17,18,2,1,3,4,19,21,5,20,6,27,22,9,7,23,24,8,10,11,13,12,25,36,32,29,31,30,35,34,33/E:(4,5)(6,7)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5s7;s2d5;s3d8;s4;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;s9;s26;s6d11;s12s21s23;s22s25s27;s13s28;d12;d13;s24;s10;s1;s2;s3;s4;s5;s6;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;s28;s28;s32;s35;/rC:1.0419,-6.3205,0;2.7639,-3.1434,0;3.0697,-4.1009,0;.37,-7.0612,0;1.1111,-3.6712,0;-.24,-5.1511,0;.7419,-5.3665,0;1.4169,-4.6287,0;1.7862,-2.9334,0;2.3977,-4.8485,0;-.6118,-6.8458,0;2.1336,-.3137,0;-1.2836,-7.5865,0;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;-2.8722,-5.4707,0;1.482,-1.9808,0;-2.5666,-6.4229,0;-.9218,-5.8896,0;3.0832,0,0;.9496,-.3137,0;-2.261,-7.3751,0;1.8294,-1.2663,0;-.978,-8.5387,0;-1.7362,.826,0;2.702,-5.8011,0;1.5303,-6.4276,0;3.0998,-2.773,0;3.5585,-4.2059,0;.5221,-7.5375,0;.6227,-3.564,0;-.39,-4.6741,0;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;-3.3483,-5.6235,0;-2.3961,-5.3179,0;-3.025,-4.9947,0;1.0057,-2.1329,0;1.9583,-1.8287,0;-2.0905,-6.2701,0;-3.0427,-6.5757,0;-2.5969,-7.7454,0;-2.0281,1.232,0;

Duplicates CHEMBL5186064_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p0.sdf

Formula	C₂₈H₃₅FN₄O₃
MW	494.61
InChIKey	CFZAXHDAKRRCDZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.7745
PSA	85.77
MR	143.571
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.21175
PM7_Total_Energy_ev	-6008.49317
PM7_Electronic_Energy_ev	-56369.84966
PM7_Dipole_Debye	8.31085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	501.86
PM7_COSMO_Volue_cubic_ang	600.89
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	3.0373621197252207
OPENEYE_Name	5-[5-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-2-fluoro-phenyl]-~{N}-ethyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1c2cc(ccc2F)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O)C(=O)NCC
Canonical_SMILES	CCNC(=O)c1ccc(cn1)c1cc(ccc1F)CN1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O
InChI	1/C28H35FN4O3/c1-2-30-26(35)25-11-9-20(16-31-25)23-14-19(8-10-24(23)29)17-32-18-22(34)15-28(32)12-13-33(27(28)36)21-6-4-3-5-7-21/h8-11,14,16,21-22,34H,2-7,12-13,15,17-18H2,1H3,(H,30,35)/f/h30H
InChI_3D	1S/C28H35FN4O3/c1-2-30-26(35)25-11-9-20(16-31-25)23-14-19(8-10-24(23)29)17-32-18-22(34)15-28(32)12-13-33(27(28)36)21-6-4-3-5-7-21/h8-11,14,16,21-22,34H,2-7,12-13,15,17-18H2,1H3,(H,30,35)/t22-,28+/m1/s1
AuxInfo	1/1/N:26,28,14,15,16,17,18,2,1,3,4,19,21,5,20,6,27,22,9,7,23,24,8,10,11,13,12,25,36,32,29,31,30,35,34,33/E:(4,5)(6,7)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5s7;s2d5;s3d8;s4;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;s9;s26;s6d11;s12s21s23;s22s25s27;s13s28;d12;d13;s24;s10;s1;s2;s3;s4;s5;s6;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;s28;s28;s32;s35;/rC:1.0419,-6.3205,0;2.7639,-3.1434,0;3.0697,-4.1009,0;.37,-7.0612,0;1.1111,-3.6712,0;-.24,-5.1511,0;.7419,-5.3665,0;1.4169,-4.6287,0;1.7862,-2.9334,0;2.3977,-4.8485,0;-.6118,-6.8458,0;2.1336,-.3137,0;-1.2836,-7.5865,0;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;-2.8722,-5.4707,0;1.482,-1.9808,0;-2.5666,-6.4229,0;-.9218,-5.8896,0;3.0832,0,0;.9496,-.3137,0;-2.261,-7.3751,0;1.8294,-1.2663,0;-.978,-8.5387,0;-1.7362,.826,0;2.702,-5.8011,0;1.5303,-6.4276,0;3.0998,-2.773,0;3.5585,-4.2059,0;.5221,-7.5375,0;.6227,-3.564,0;-.39,-4.6741,0;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;-3.3483,-5.6235,0;-2.3961,-5.3179,0;-3.025,-4.9947,0;1.0057,-2.1329,0;1.9583,-1.8287,0;-2.0905,-6.2701,0;-3.0427,-6.5757,0;-2.5969,-7.7454,0;-2.0281,1.232,0;
Duplicates	CHEMBL5186064_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p0.sdf