CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105926_s0_p7_t0 (6183)

Formula C₂₇H₃₅N₈O

MW 487.63

InChIKey XXAPEFSITQBJHY-VIPXLJJJNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 1.3139

PSA 94.62

MR 160.637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 754.55915

PM7_Total_Energy_ev -5516.29256

PM7_Electronic_Energy_ev -52338.8455

PM7_Dipole_Debye 10.15627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.803

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 495.29

PM7_COSMO_Volue_cubic_ang 578.04

PM7_Electron_Affinity_ev 3.42

PM7_Ionization_Energy_ev -3.986

PM7_Energy_Gap_ev 3.986

PM7_Global_Hardness_ev 1.993

PM7_Global_Softness_ev 0.5017561465127948

PM7_Chemical_Potential_ev -5.8285

PM7_Electronigativity_ev 5.8285

PM7_Back_Donation_Energy_ev -0.49825

PM7_Electrophilicity_ev 8.522682451078776

OPENEYE_Name 2-[[4-(benzimidazol-3~{a}-ylium-4-yl)piperazin-1-ium-1-yl]methyl]-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]-3~{H}-benzimidazole-4-carboxamide

SMILES c1cc(c2c(c1)nc([nH]2)C[NH+]3CCN(CC3)C4=CC=CC5=NC=N[C+]45)C(=O)NC6C[NH+]7CCC6CC7

Canonical_SMILES O=C(c1cccc2c1[nH]c(n2)C[N@@H+]1CCN(CC1)C1=CC=CC2=NC=N[C@@H]12)N[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C27H30N8O/c36-27(31-22-15-33-9-7-18(22)8-10-33)19-3-1-5-21-25(19)32-24(30-21)16-34-11-13-35(14-12-34)23-6-2-4-20-26(23)29-17-28-20/h1-6,17-18,22H,7-16H2,(H-,30,31,32,36)/p+3/fC27H33N8O/h31-34H/q+3

InChI_3D 1S/C27H32N8O/c36-27(31-22-15-33-9-7-18(22)8-10-33)19-3-1-5-21-25(19)32-24(30-21)16-34-11-13-35(14-12-34)23-6-2-4-20-26(23)29-17-28-20/h1-6,17-18,22,26H,7-16H2,(H,30,32)(H,31,36)/p+2/t22-,26+/m0/s1

AuxInfo 1/6/N:1,8,2,9,3,10,16,17,18,19,22,23,20,21,24,27,11,25,4,13,6,26,12,7,5,14,15,34,29,30,35,28,32,33,31,36/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/CRV:26+1,36-1/rA:69cCCCCCCCCCCCCCC+CCCCCCCCCCCCCNNNNN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d8;s8;;d10;s9;s12s13;s4;;;s16;s17;;;s20;s21;;s16s17;s24s25;s7;s5s7;d11s14;s6d7;s12s20s21;s18s19s24;s22s23s27;s11d13;s15s26;d15;s1;s2;s3;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s35;s28;s32;s33;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;10.0476,-1.7407,0;9.8774,-2.7319,0;9.2779,-1.0932,0;7.5469,-3.9308,0;8.3381,-1.4369,0;8.93,-3.0691,0;8.1593,-2.4208,0;.868,2.5137,0;-.0424,5.2218,0;-.4163,7.1493,0;-1.4197,4.9517,0;-1.7983,6.907,0;6.6339,-1.1355,0;7.7515,.1913,0;5.8652,-.488,0;6.9828,.8388,0;-1.38,4.5214,0;.4769,6.0764,0;.002,4.7637,0;4.2858,.5023,0;2.6938,1.3168,0;7.3045,-2.9533,0;2.6938,-.3126,0;7.5733,-.7926,0;-2.2873,5.5918,0;6.0358,.5024,0;8.5513,-4.0023,0;.002,3.0137,0;1.734,3.0137,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;10.5171,-1.569,0;10.26,-3.0538,0;9.3647,-.6008,0;7.225,-4.3135,0;-.0688,4.7225,0;.4353,5.0743,0;.0174,7.3981,0;-.5864,7.6195,0;-1.8059,4.6342,0;-1.2063,4.4995,0;-1.7968,7.407,0;-2.2903,6.9962,0;6.8839,-1.5685,0;6.2506,-1.4565,0;8.0027,.6237,0;8.2207,.0186,0;5.6152,-.921,0;5.395,-.3179,0;6.7352,1.2733,0;7.367,1.1588,0;-1.8123,4.2701,0;-1.2086,4.0517,0;.9694,6.1628,0;.4945,4.6774,0;4.2858,1.0023,0;4.2858,.0023,0;-.431,2.7637,0;2.8483,1.7923,0;-2.7798,5.5054,0;5.9508,.9951,0;

Duplicates CHEMBL105926_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105926_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105926_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105926_s0_p7_t0.sdf

Formula	C₂₇H₃₅N₈O
MW	487.63
InChIKey	XXAPEFSITQBJHY-VIPXLJJJNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	1.3139
PSA	94.62
MR	160.637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	754.55915
PM7_Total_Energy_ev	-5516.29256
PM7_Electronic_Energy_ev	-52338.8455
PM7_Dipole_Debye	10.15627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.803
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	495.29
PM7_COSMO_Volue_cubic_ang	578.04
PM7_Electron_Affinity_ev	3.42
PM7_Ionization_Energy_ev	-3.986
PM7_Energy_Gap_ev	3.986
PM7_Global_Hardness_ev	1.993
PM7_Global_Softness_ev	0.5017561465127948
PM7_Chemical_Potential_ev	-5.8285
PM7_Electronigativity_ev	5.8285
PM7_Back_Donation_Energy_ev	-0.49825
PM7_Electrophilicity_ev	8.522682451078776
OPENEYE_Name	2-[[4-(benzimidazol-3~{a}-ylium-4-yl)piperazin-1-ium-1-yl]methyl]-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]-3~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(c2c(c1)nc([nH]2)C[NH+]3CCN(CC3)C4=CC=CC5=NC=N[C+]45)C(=O)NC6C[NH+]7CCC6CC7
Canonical_SMILES	O=C(c1cccc2c1[nH]c(n2)C[N@@H+]1CCN(CC1)C1=CC=CC2=NC=N[C@@H]12)N[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C27H30N8O/c36-27(31-22-15-33-9-7-18(22)8-10-33)19-3-1-5-21-25(19)32-24(30-21)16-34-11-13-35(14-12-34)23-6-2-4-20-26(23)29-17-28-20/h1-6,17-18,22H,7-16H2,(H-,30,31,32,36)/p+3/fC27H33N8O/h31-34H/q+3
InChI_3D	1S/C27H32N8O/c36-27(31-22-15-33-9-7-18(22)8-10-33)19-3-1-5-21-25(19)32-24(30-21)16-34-11-13-35(14-12-34)23-6-2-4-20-26(23)29-17-28-20/h1-6,17-18,22,26H,7-16H2,(H,30,32)(H,31,36)/p+2/t22-,26+/m0/s1
AuxInfo	1/6/N:1,8,2,9,3,10,16,17,18,19,22,23,20,21,24,27,11,25,4,13,6,26,12,7,5,14,15,34,29,30,35,28,32,33,31,36/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/CRV:26+1,36-1/rA:69cCCCCCCCCCCCCCC+CCCCCCCCCCCCCNNNNN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d8;s8;;d10;s9;s12s13;s4;;;s16;s17;;;s20;s21;;s16s17;s24s25;s7;s5s7;d11s14;s6d7;s12s20s21;s18s19s24;s22s23s27;s11d13;s15s26;d15;s1;s2;s3;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s35;s28;s32;s33;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;10.0476,-1.7407,0;9.8774,-2.7319,0;9.2779,-1.0932,0;7.5469,-3.9308,0;8.3381,-1.4369,0;8.93,-3.0691,0;8.1593,-2.4208,0;.868,2.5137,0;-.0424,5.2218,0;-.4163,7.1493,0;-1.4197,4.9517,0;-1.7983,6.907,0;6.6339,-1.1355,0;7.7515,.1913,0;5.8652,-.488,0;6.9828,.8388,0;-1.38,4.5214,0;.4769,6.0764,0;.002,4.7637,0;4.2858,.5023,0;2.6938,1.3168,0;7.3045,-2.9533,0;2.6938,-.3126,0;7.5733,-.7926,0;-2.2873,5.5918,0;6.0358,.5024,0;8.5513,-4.0023,0;.002,3.0137,0;1.734,3.0137,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;10.5171,-1.569,0;10.26,-3.0538,0;9.3647,-.6008,0;7.225,-4.3135,0;-.0688,4.7225,0;.4353,5.0743,0;.0174,7.3981,0;-.5864,7.6195,0;-1.8059,4.6342,0;-1.2063,4.4995,0;-1.7968,7.407,0;-2.2903,6.9962,0;6.8839,-1.5685,0;6.2506,-1.4565,0;8.0027,.6237,0;8.2207,.0186,0;5.6152,-.921,0;5.395,-.3179,0;6.7352,1.2733,0;7.367,1.1588,0;-1.8123,4.2701,0;-1.2086,4.0517,0;.9694,6.1628,0;.4945,4.6774,0;4.2858,1.0023,0;4.2858,.0023,0;-.431,2.7637,0;2.8483,1.7923,0;-2.7798,5.5054,0;5.9508,.9951,0;
Duplicates	CHEMBL105926_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105926_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105926_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105926_s0_p7_t0.sdf