CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195312_p7 (2538011)

Formula C₂₆H₃₁N₄O₂

MW 431.56

InChIKey HBMLYAQPMHOADJ-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 3.06

logP 3.58068

PSA 81.66

MR 131.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.29509

PM7_Total_Energy_ev -4940.47894

PM7_Electronic_Energy_ev -44914.09644

PM7_Dipole_Debye 13.18656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.396

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 455.58

PM7_COSMO_Volue_cubic_ang 544.57

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 12.396

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -8.2225

PM7_Electronigativity_ev 8.2225

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 8.099856984545346

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]phenyl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1)c2ccc(cc2)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES N#Cc1cncc(c1)c1ccc(cc1)C[N@@H+]1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O

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

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

AuxInfo 1/1/N:14,15,16,17,18,4,5,2,3,19,21,6,20,1,7,8,26,22,12,9,10,11,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;s4d5;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;d7s8;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:-2.4487,-6.1565,0;.0658,-3.5762,0;1.5639,-4.4514,0;.5728,-2.7083,0;2.0709,-3.5834,0;-.9406,-5.3032,0;-.9518,-7.0383,0;.5564,-6.1807,0;-1.4487,-6.1645,0;.5639,-4.4434,0;.0595,-5.3068,0;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;-3.4487,-6.1485,0;.0532,-7.0508,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;-.4342,-3.5744,0;1.811,-4.886,0;.3237,-2.2747,0;2.5709,-3.5875,0;-1.1877,-4.8686,0;-1.206,-7.4689,0;1.0564,-6.1825,0;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 CHEMBL5195312_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p7.sdf

Formula	C₂₆H₃₁N₄O₂
MW	431.56
InChIKey	HBMLYAQPMHOADJ-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	3.06
logP	3.58068
PSA	81.66
MR	131.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.29509
PM7_Total_Energy_ev	-4940.47894
PM7_Electronic_Energy_ev	-44914.09644
PM7_Dipole_Debye	13.18656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.396
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	455.58
PM7_COSMO_Volue_cubic_ang	544.57
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	12.396
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-8.2225
PM7_Electronigativity_ev	8.2225
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	8.099856984545346
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]phenyl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1)c2ccc(cc2)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	N#Cc1cncc(c1)c1ccc(cc1)C[N@@H+]1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O
InChI	1/C26H30N4O2/c27-14-20-12-22(16-28-15-20)21-8-6-19(7-9-21)17-29-18-24(31)13-26(29)10-11-30(25(26)32)23-4-2-1-3-5-23/h6-9,12,15-16,23-24,31H,1-5,10-11,13,17-18H2/p+1/fC26H31N4O2/h29H/q+1
InChI_3D	1S/C26H30N4O2/c27-14-20-12-22(16-28-15-20)21-8-6-19(7-9-21)17-29-18-24(31)13-26(29)10-11-30(25(26)32)23-4-2-1-3-5-23/h6-9,12,15-16,23-24,31H,1-5,10-11,13,17-18H2/p+1/t24-,26+/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,4,5,2,3,19,21,6,20,1,7,8,26,22,12,9,10,11,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;s4d5;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;d7s8;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:-2.4487,-6.1565,0;.0658,-3.5762,0;1.5639,-4.4514,0;.5728,-2.7083,0;2.0709,-3.5834,0;-.9406,-5.3032,0;-.9518,-7.0383,0;.5564,-6.1807,0;-1.4487,-6.1645,0;.5639,-4.4434,0;.0595,-5.3068,0;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;-3.4487,-6.1485,0;.0532,-7.0508,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;-.4342,-3.5744,0;1.811,-4.886,0;.3237,-2.2747,0;2.5709,-3.5875,0;-1.1877,-4.8686,0;-1.206,-7.4689,0;1.0564,-6.1825,0;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	CHEMBL5195312_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p7.sdf