CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186299_p7 (2528144)

Formula C₂₇H₃₄FN₄O₂

MW 465.59

InChIKey PQUROINPGBJKQH-NJIVSKSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.4367

PSA 66.74

MR 138.658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.393

PM7_Total_Energy_ev -5570.31783

PM7_Electronic_Energy_ev -50429.05494

PM7_Dipole_Debye 16.29392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.009

PM7_LUMO_Energy_ev -3.971

PM7_COSMO_Area_square_ang 478.43

PM7_COSMO_Volue_cubic_ang 570.57

PM7_Electron_Affinity_ev 3.971

PM7_Ionization_Energy_ev 11.009

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -7.49

PM7_Electronigativity_ev 7.49

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 7.971028701335607

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

SMILES c1cc(ccc1c2ccc(nc2)C(=O)NC)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)F

Canonical_SMILES CNC(=O)c1ccc(cn1)c1ccc(cc1)C[N@@H+]1C[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)/p+1/fC27H34FN4O2/h29,31H/q+1

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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.0658,-3.5762,0;1.5639,-4.4514,0;.5538,-6.1762,0;.5728,-2.7083,0;2.0709,-3.5834,0;.0531,-7.0418,0;-.9457,-5.3032,0;.5639,-4.4434,0;.0595,-5.3068,0;1.5779,-2.7075,0;-.9521,-7.0382,0;2.1336,-.3137,0;-1.4527,-7.9038,0;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;-1.4539,-9.6359,0;2.4607,-1.1964,0;-1.4566,-6.1688,0;3.0832,0,0;.9496,-.3137,0;-.9533,-8.7702,0;1.8294,-1.2663,0;-2.4527,-7.9032,0;-.9899,.9006,0;-.4342,-3.5744,0;1.811,-4.886,0;1.0538,-6.178,0;.3237,-2.2747,0;2.5709,-3.5875,0;.3022,-7.4754,0;-1.1929,-4.8685,0;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;-1.021,-9.8862,0;-1.8867,-9.3856,0;-1.7042,-10.0687,0;2.8924,-1.4486,0;2.7129,-.7647,0;-.4533,-8.7706,0;.7439,-.7694,0;

Duplicates CHEMBL5186299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p7.sdf

Formula	C₂₇H₃₄FN₄O₂
MW	465.59
InChIKey	PQUROINPGBJKQH-NJIVSKSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.4367
PSA	66.74
MR	138.658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.393
PM7_Total_Energy_ev	-5570.31783
PM7_Electronic_Energy_ev	-50429.05494
PM7_Dipole_Debye	16.29392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.009
PM7_LUMO_Energy_ev	-3.971
PM7_COSMO_Area_square_ang	478.43
PM7_COSMO_Volue_cubic_ang	570.57
PM7_Electron_Affinity_ev	3.971
PM7_Ionization_Energy_ev	11.009
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-7.49
PM7_Electronigativity_ev	7.49
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	7.971028701335607
OPENEYE_Name	5-[4-[[(1~{R},3~{S},5~{S})-7-cyclohexyl-3-fluoro-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)NC)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)F
Canonical_SMILES	CNC(=O)c1ccc(cn1)c1ccc(cc1)C[N@@H+]1C[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)/p+1/fC27H34FN4O2/h29,31H/q+1
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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.0658,-3.5762,0;1.5639,-4.4514,0;.5538,-6.1762,0;.5728,-2.7083,0;2.0709,-3.5834,0;.0531,-7.0418,0;-.9457,-5.3032,0;.5639,-4.4434,0;.0595,-5.3068,0;1.5779,-2.7075,0;-.9521,-7.0382,0;2.1336,-.3137,0;-1.4527,-7.9038,0;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;-1.4539,-9.6359,0;2.4607,-1.1964,0;-1.4566,-6.1688,0;3.0832,0,0;.9496,-.3137,0;-.9533,-8.7702,0;1.8294,-1.2663,0;-2.4527,-7.9032,0;-.9899,.9006,0;-.4342,-3.5744,0;1.811,-4.886,0;1.0538,-6.178,0;.3237,-2.2747,0;2.5709,-3.5875,0;.3022,-7.4754,0;-1.1929,-4.8685,0;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;-1.021,-9.8862,0;-1.8867,-9.3856,0;-1.7042,-10.0687,0;2.8924,-1.4486,0;2.7129,-.7647,0;-.4533,-8.7706,0;.7439,-.7694,0;
Duplicates	CHEMBL5186299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186299_p7.sdf