CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186064_p7 (2527889)

Formula C₂₈H₃₆FN₄O₃

MW 495.62

InChIKey CFZAXHDAKRRCDZ-SGXRZDDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.9887

PSA 86.97

MR 144.534

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.8124

PM7_Total_Energy_ev -6015.68377

PM7_Electronic_Energy_ev -56495.64736

PM7_Dipole_Debye 17.26053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 508.43

PM7_COSMO_Volue_cubic_ang 606.9

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -7.5755

PM7_Electronigativity_ev 7.5755

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 8.157526687988629

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

SMILES c1cc(ncc1c2cc(ccc2F)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O)C(=O)NCC

Canonical_SMILES CCNC(=O)c1ccc(cn1)c1cc(ccc1F)C[N@@H+]1C[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)/p+1/fC28H36FN4O3/h30,32H/q+1

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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.4233,-2.69,0;2.0761,-3.5746,0;1.569,-4.4426,0;-2.4233,-2.6776,0;.5779,-2.6995,0;-1.4399,-4.4251,0;-.9291,-3.5594,0;.0709,-3.5674,0;1.5779,-2.7075,0;.5639,-4.4434,0;-2.9342,-3.5434,0;2.1336,-.3137,0;-3.9341,-3.5309,0;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;-6.4447,-4.3657,0;2.4607,-1.1964,0;-5.4447,-4.3782,0;-2.445,-4.4215,0;3.0832,0,0;.9496,-.3137,0;-4.4448,-4.3906,0;1.8294,-1.2663,0;-4.4233,-2.6587,0;-1.7362,.826,0;.0595,-5.3068,0;-1.1692,-2.2594,0;2.576,-3.5764,0;1.8181,-4.8761,0;-2.6685,-2.2419,0;.3308,-2.2648,0;-1.1927,-4.8597,0;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;-6.4509,-4.8657,0;-6.4384,-3.8658,0;-6.9446,-4.3595,0;2.8924,-1.4486,0;2.7129,-.7647,0;-5.4385,-3.8782,0;-5.451,-4.8782,0;-4.2002,-4.8267,0;-2.0281,1.232,0;.7439,-.7694,0;

Duplicates CHEMBL5186064_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p7.sdf

Formula	C₂₈H₃₆FN₄O₃
MW	495.62
InChIKey	CFZAXHDAKRRCDZ-SGXRZDDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.9887
PSA	86.97
MR	144.534
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.8124
PM7_Total_Energy_ev	-6015.68377
PM7_Electronic_Energy_ev	-56495.64736
PM7_Dipole_Debye	17.26053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	508.43
PM7_COSMO_Volue_cubic_ang	606.9
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-7.5755
PM7_Electronigativity_ev	7.5755
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	8.157526687988629
OPENEYE_Name	5-[5-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]-2-fluoro-phenyl]-~{N}-ethyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1c2cc(ccc2F)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O)C(=O)NCC
Canonical_SMILES	CCNC(=O)c1ccc(cn1)c1cc(ccc1F)C[N@@H+]1C[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)/p+1/fC28H36FN4O3/h30,32H/q+1
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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.4233,-2.69,0;2.0761,-3.5746,0;1.569,-4.4426,0;-2.4233,-2.6776,0;.5779,-2.6995,0;-1.4399,-4.4251,0;-.9291,-3.5594,0;.0709,-3.5674,0;1.5779,-2.7075,0;.5639,-4.4434,0;-2.9342,-3.5434,0;2.1336,-.3137,0;-3.9341,-3.5309,0;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;-6.4447,-4.3657,0;2.4607,-1.1964,0;-5.4447,-4.3782,0;-2.445,-4.4215,0;3.0832,0,0;.9496,-.3137,0;-4.4448,-4.3906,0;1.8294,-1.2663,0;-4.4233,-2.6587,0;-1.7362,.826,0;.0595,-5.3068,0;-1.1692,-2.2594,0;2.576,-3.5764,0;1.8181,-4.8761,0;-2.6685,-2.2419,0;.3308,-2.2648,0;-1.1927,-4.8597,0;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;-6.4509,-4.8657,0;-6.4384,-3.8658,0;-6.9446,-4.3595,0;2.8924,-1.4486,0;2.7129,-.7647,0;-5.4385,-3.8782,0;-5.451,-4.8782,0;-4.2002,-4.8267,0;-2.0281,1.232,0;.7439,-.7694,0;
Duplicates	CHEMBL5186064_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186064_p7.sdf