CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198621_p7 (2541547)

Formula C₂₆H₃₁N₄O₂

MW 431.56

InChIKey QERRLWXEWSSHST-UVEHZQPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.58068

PSA 81.66

MR 131.488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.86659

PM7_Total_Energy_ev -4940.55734

PM7_Electronic_Energy_ev -44701.65589

PM7_Dipole_Debye 11.81245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.15

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 458.5

PM7_COSMO_Volue_cubic_ang 542.55

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 12.15

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -8.128

PM7_Electronigativity_ev 8.128

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 8.21287717553456

OPENEYE_Name 4-[6-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]-3-pyridyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(nc2)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(nc1)C[N@@H+]1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O

InChI 1/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2/p+1/fC26H31N4O2/h29H/q+1

InChI_3D 1S/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2/p+1/t24-,26+/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,2,3,4,5,6,7,19,21,20,1,8,26,22,9,10,11,12,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6d8s10;s7;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;s8d12;s13s21s23;s22s25s26;d13;s24;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s32;s30;/rC:-1.4334,-7.9151,0;.0673,-7.053,0;-1.4347,-6.1844,0;.5705,-6.1828,0;-.9315,-5.3143,0;1.5743,-4.4426,0;2.0787,-3.5791,0;.0735,-3.5717,0;-.9328,-7.0494,0;.0737,-5.309,0;.5743,-4.4434,0;1.5779,-2.7075,0;2.1336,-.3137,0;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;2.4607,-1.1964,0;-1.934,-8.7807,0;.5728,-2.6994,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;.3163,-7.4865,0;-1.9347,-6.1848,0;1.0705,-6.1846,0;-1.1825,-4.8818,0;1.8234,-4.8761,0;2.5787,-3.5809,0;-.4265,-3.5721,0;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;2.8924,-1.4486,0;2.7129,-.7647,0;-2.0281,1.232,0;.7439,-.7694,0;

Duplicates CHEMBL5198621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p7.sdf

Formula	C₂₆H₃₁N₄O₂
MW	431.56
InChIKey	QERRLWXEWSSHST-UVEHZQPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.58068
PSA	81.66
MR	131.488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.86659
PM7_Total_Energy_ev	-4940.55734
PM7_Electronic_Energy_ev	-44701.65589
PM7_Dipole_Debye	11.81245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.15
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	458.5
PM7_COSMO_Volue_cubic_ang	542.55
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	12.15
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-8.128
PM7_Electronigativity_ev	8.128
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	8.21287717553456
OPENEYE_Name	4-[6-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]-3-pyridyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(nc2)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(nc1)C[N@@H+]1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O
InChI	1/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2/p+1/fC26H31N4O2/h29H/q+1
InChI_3D	1S/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2/p+1/t24-,26+/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,2,3,4,5,6,7,19,21,20,1,8,26,22,9,10,11,12,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6d8s10;s7;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;s8d12;s13s21s23;s22s25s26;d13;s24;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s32;s30;/rC:-1.4334,-7.9151,0;.0673,-7.053,0;-1.4347,-6.1844,0;.5705,-6.1828,0;-.9315,-5.3143,0;1.5743,-4.4426,0;2.0787,-3.5791,0;.0735,-3.5717,0;-.9328,-7.0494,0;.0737,-5.309,0;.5743,-4.4434,0;1.5779,-2.7075,0;2.1336,-.3137,0;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;2.4607,-1.1964,0;-1.934,-8.7807,0;.5728,-2.6994,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;.3163,-7.4865,0;-1.9347,-6.1848,0;1.0705,-6.1846,0;-1.1825,-4.8818,0;1.8234,-4.8761,0;2.5787,-3.5809,0;-.4265,-3.5721,0;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;2.8924,-1.4486,0;2.7129,-.7647,0;-2.0281,1.232,0;.7439,-.7694,0;
Duplicates	CHEMBL5198621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p7.sdf