CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192909_p7 (2535356)

Formula C₂₆H₃₄N₅O₃

MW 464.59

InChIKey YHLSLEPMSDUFCE-MUCYNKEVNA-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 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.1628

PSA 84.66

MR 137.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.04102

PM7_Total_Energy_ev -5462.80639

PM7_Electronic_Energy_ev -51680.11635

PM7_Dipole_Debye 25.28867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.641

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 485.63

PM7_COSMO_Volue_cubic_ang 573.44

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 10.641

PM7_Energy_Gap_ev 6.811

PM7_Global_Hardness_ev 3.4055

PM7_Global_Softness_ev 0.29364263691087944

PM7_Chemical_Potential_ev -7.2355

PM7_Electronigativity_ev 7.2355

PM7_Back_Donation_Energy_ev -0.851375

PM7_Electrophilicity_ev 7.686457238291

OPENEYE_Name ~{N},~{N}-dimethyl-2-[4-[4-(6-oxo-1-tetrahydropyran-4-yl-3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]acetamide

SMILES c1cnc2c(c1c3ccc(=O)n(c3)C4CCOCC4)cc([nH]2)C5CC[NH+](CC5)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)C[N@@H+]1CC[C@H](CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C1CCOCC1

InChI 1/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)/p+1/fC26H34N5O3/h28,30H/q+1

InChI_3D 1S/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)/p+1

AuxInfo 1/1/N:24,25,8,9,1,14,15,16,17,3,18,19,20,21,2,10,26,22,11,23,5,4,6,12,13,7,27,28,31,30,29,32,33,34/E:(1,2)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;;;s14;s15;s16;s17;s6s14s15;s16s17;;;s13;s3d7;s6s7;s10s12s23;s18s19s26;s13s24s25;d12;d13;s20s21;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s30;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;.0027,2.0092,0;-.0017,3.0092,0;1.7378,2.0118,0;.868,1.5079,0;.8681,3.5131,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;3.8953,4.6636,0;3.5981,2.9542,0;6.7449,-.8031,0;5.631,-2.1333,0;4.8856,4.4914,0;4.5885,2.782,0;5.0358,-.5035,0;3.2565,3.8941,0;9.322,-.0539,0;10.8246,-.9154,0;8.3272,-1.7889,0;.868,-1.5037,0;2.6938,-1.3184,0;1.7423,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.8637,4.513,0;9.8298,-2.6505,0;5.2372,3.5498,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;-.43,1.7585,0;-.4354,3.2579,0;2.1704,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;3.4612,4.9117,0;4.0647,5.134,0;3.5988,2.4542,0;3.1058,2.8671,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.8834,4.9914,0;5.3775,4.5814,0;5.0211,2.5314,0;4.4177,2.3121,0;4.948,-.0113,0;2.9339,4.276,0;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;8.3287,-2.2889,0;8.3257,-1.2889,0;2.8483,-1.7939,0;6.6635,-2.2867,0;

Duplicates CHEMBL5192909_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p7.sdf

Formula	C₂₆H₃₄N₅O₃
MW	464.59
InChIKey	YHLSLEPMSDUFCE-MUCYNKEVNA-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	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.1628
PSA	84.66
MR	137.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.04102
PM7_Total_Energy_ev	-5462.80639
PM7_Electronic_Energy_ev	-51680.11635
PM7_Dipole_Debye	25.28867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.641
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	485.63
PM7_COSMO_Volue_cubic_ang	573.44
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	10.641
PM7_Energy_Gap_ev	6.811
PM7_Global_Hardness_ev	3.4055
PM7_Global_Softness_ev	0.29364263691087944
PM7_Chemical_Potential_ev	-7.2355
PM7_Electronigativity_ev	7.2355
PM7_Back_Donation_Energy_ev	-0.851375
PM7_Electrophilicity_ev	7.686457238291
OPENEYE_Name	~{N},~{N}-dimethyl-2-[4-[4-(6-oxo-1-tetrahydropyran-4-yl-3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C4CCOCC4)cc([nH]2)C5CC[NH+](CC5)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)C[N@@H+]1CC[C@H](CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C1CCOCC1
InChI	1/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)/p+1/fC26H34N5O3/h28,30H/q+1
InChI_3D	1S/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)/p+1
AuxInfo	1/1/N:24,25,8,9,1,14,15,16,17,3,18,19,20,21,2,10,26,22,11,23,5,4,6,12,13,7,27,28,31,30,29,32,33,34/E:(1,2)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;;;s14;s15;s16;s17;s6s14s15;s16s17;;;s13;s3d7;s6s7;s10s12s23;s18s19s26;s13s24s25;d12;d13;s20s21;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s30;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;.0027,2.0092,0;-.0017,3.0092,0;1.7378,2.0118,0;.868,1.5079,0;.8681,3.5131,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;3.8953,4.6636,0;3.5981,2.9542,0;6.7449,-.8031,0;5.631,-2.1333,0;4.8856,4.4914,0;4.5885,2.782,0;5.0358,-.5035,0;3.2565,3.8941,0;9.322,-.0539,0;10.8246,-.9154,0;8.3272,-1.7889,0;.868,-1.5037,0;2.6938,-1.3184,0;1.7423,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.8637,4.513,0;9.8298,-2.6505,0;5.2372,3.5498,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;-.43,1.7585,0;-.4354,3.2579,0;2.1704,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;3.4612,4.9117,0;4.0647,5.134,0;3.5988,2.4542,0;3.1058,2.8671,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.8834,4.9914,0;5.3775,4.5814,0;5.0211,2.5314,0;4.4177,2.3121,0;4.948,-.0113,0;2.9339,4.276,0;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;8.3287,-2.2889,0;8.3257,-1.2889,0;2.8483,-1.7939,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5192909_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p7.sdf