CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194627_p7 (2537257)

Formula C₂₉H₃₈FN₄O₃

MW 509.64

InChIKey NHCJHBCCHFTXFX-VOSKDAEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 3.58

logP 4.3772

PSA 86.97

MR 149.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.59285

PM7_Total_Energy_ev -6165.7493

PM7_Electronic_Energy_ev -57611.46383

PM7_Dipole_Debye 19.63725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.977

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 529.55

PM7_COSMO_Volue_cubic_ang 625.54

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 10.977

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 8.342186212187636

OPENEYE_Name 5-[4-[[(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}-isopropyl-pyridine-2-carboxamide

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC(C)C)F)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES O[C@H]1C[N@H+]([C@]2(C1)CCN(C2=O)C1CCCCC1)Cc1ccc(c(c1)F)c1ccc(nc1)C(=O)NC(C)C

InChI 1/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/p+1/fC29H38FN4O3/h32-33H/q+1

InChI_3D 1S/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/p+1/t23-,29+/m1/s1

AuxInfo 1/1/N:26,27,14,15,16,17,18,3,2,1,4,19,21,5,20,6,28,22,29,9,7,23,24,8,10,11,13,12,25,37,30,33,32,31,36,35,34/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;;s9;s26s27;s6d11;s12s21s23;s22s25s28;s13s29;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;s27;s28;s28;s29;s33;s36;s32;/rC:1.5716,-4.4425,0;.564,-6.1716,0;2.0723,-3.5768,0;.0671,-7.0395,0;.5727,-2.7038,0;-.9394,-5.3052,0;.0658,-5.3045,0;.5664,-4.4388,0;1.5779,-2.7075,0;.0619,-3.5695,0;-.9381,-7.0402,0;2.1336,-.3137,0;-1.4349,-7.9081,0;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;-2.0638,-9.2765,0;-3.7995,-8.2829,0;2.4607,-1.1964,0;-2.9316,-8.7797,0;-1.4464,-6.1731,0;3.0832,0,0;.9496,-.3137,0;-2.4349,-7.9118,0;1.8294,-1.2663,0;-.9317,-8.7723,0;-1.7362,.826,0;-.9381,-3.5658,0;1.8207,-4.876,0;1.064,-6.1712,0;2.5723,-3.5786,0;.3181,-7.4719,0;.3256,-2.2692,0;-1.1884,-4.8717,0;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;-2.3122,-9.7104,0;-1.8154,-8.8425,0;-1.6298,-9.5249,0;-3.5511,-7.849,0;-4.0479,-8.7168,0;-4.2335,-8.0345,0;2.8924,-1.4486,0;2.7129,-.7647,0;-3.18,-9.2136,0;-2.6865,-7.4797,0;-2.0281,1.232,0;.7439,-.7694,0;

Duplicates CHEMBL5194627_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p7.sdf

Formula	C₂₉H₃₈FN₄O₃
MW	509.64
InChIKey	NHCJHBCCHFTXFX-VOSKDAEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	3.58
logP	4.3772
PSA	86.97
MR	149.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.59285
PM7_Total_Energy_ev	-6165.7493
PM7_Electronic_Energy_ev	-57611.46383
PM7_Dipole_Debye	19.63725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.977
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	529.55
PM7_COSMO_Volue_cubic_ang	625.54
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	10.977
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	8.342186212187636
OPENEYE_Name	5-[4-[[(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}-isopropyl-pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC(C)C)F)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	O[C@H]1C[N@H+]([C@]2(C1)CCN(C2=O)C1CCCCC1)Cc1ccc(c(c1)F)c1ccc(nc1)C(=O)NC(C)C
InChI	1/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/p+1/fC29H38FN4O3/h32-33H/q+1
InChI_3D	1S/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/p+1/t23-,29+/m1/s1
AuxInfo	1/1/N:26,27,14,15,16,17,18,3,2,1,4,19,21,5,20,6,28,22,29,9,7,23,24,8,10,11,13,12,25,37,30,33,32,31,36,35,34/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;;s9;s26s27;s6d11;s12s21s23;s22s25s28;s13s29;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;s27;s28;s28;s29;s33;s36;s32;/rC:1.5716,-4.4425,0;.564,-6.1716,0;2.0723,-3.5768,0;.0671,-7.0395,0;.5727,-2.7038,0;-.9394,-5.3052,0;.0658,-5.3045,0;.5664,-4.4388,0;1.5779,-2.7075,0;.0619,-3.5695,0;-.9381,-7.0402,0;2.1336,-.3137,0;-1.4349,-7.9081,0;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;-2.0638,-9.2765,0;-3.7995,-8.2829,0;2.4607,-1.1964,0;-2.9316,-8.7797,0;-1.4464,-6.1731,0;3.0832,0,0;.9496,-.3137,0;-2.4349,-7.9118,0;1.8294,-1.2663,0;-.9317,-8.7723,0;-1.7362,.826,0;-.9381,-3.5658,0;1.8207,-4.876,0;1.064,-6.1712,0;2.5723,-3.5786,0;.3181,-7.4719,0;.3256,-2.2692,0;-1.1884,-4.8717,0;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;-2.3122,-9.7104,0;-1.8154,-8.8425,0;-1.6298,-9.5249,0;-3.5511,-7.849,0;-4.0479,-8.7168,0;-4.2335,-8.0345,0;2.8924,-1.4486,0;2.7129,-.7647,0;-3.18,-9.2136,0;-2.6865,-7.4797,0;-2.0281,1.232,0;.7439,-.7694,0;
Duplicates	CHEMBL5194627_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p7.sdf