CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189527_p7 (103736)

Formula C₂₆H₃₉N₄O₃

MW 455.62

InChIKey WNYAYSNQIPQABA-GFGGQKNWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.3775

PSA 69.82

MR 135.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.2385

PM7_Total_Energy_ev -5343.42492

PM7_Electronic_Energy_ev -54305.54374

PM7_Dipole_Debye 22.49154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -3.586

PM7_COSMO_Area_square_ang 458.58

PM7_COSMO_Volue_cubic_ang 586.94

PM7_Electron_Affinity_ev 3.586

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 6.241

PM7_Global_Hardness_ev 3.1205

PM7_Global_Softness_ev 0.3204614645088928

PM7_Chemical_Potential_ev -6.7065

PM7_Electronigativity_ev 6.7065

PM7_Back_Donation_Energy_ev -0.780125

PM7_Electrophilicity_ev 7.206720437429899

OPENEYE_Name ~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(3,4-dimethoxyphenyl)-2-methyl-pyrazol-3-yl]quinuclidin-1-ium-2-yl]methyl]-2-ethyl-butanamide

SMILES c1cc(c(cc1c2cc(n(n2)C)C3C[NH+]4CCC3CC4CNC(=O)C(CC)CC)OC)OC

Canonical_SMILES CCC(C(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(nn1C)c1ccc(c(c1)OC)OC)CC

InChI 1/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/p+1/fC26H39N4O3/h27,30H/q+1

InChI_3D 1S/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/p+1/t18-,20+,21-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,24,25,1,2,11,13,12,3,4,23,14,26,16,5,17,15,8,9,6,7,10,30,27,28,29,31,32,33/E:(1,2)(6,7)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4s5;d4;;;;s11;;s9s14;s11s12s15;s12;;;;;;s17;s18;s19;s10s24s25;d8;s9s20s27;s13s14s17;s10s23;d10;s6s21;s7s22;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s29;/rC:5.2763,1.5763,0;5.9736,2.293,0;4.0292,2.7826,0;2.6214,1.2379,0;4.3055,1.8161,0;5.6973,3.2595,0;4.7237,3.5092,0;3.6113,1.0963,0;2.1826,.3376,0;-5.0105,.0152,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;-5.6438,-2.1293,0;-6.3462,1.8086,0;2.7612,-1.3498,0;7.3641,3.7307,0;5.1441,5.1895,0;-3.6859,1.1312,0;-5.8194,-1.1448,0;-6.1706,.8241,0;-5.995,-.1604,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-4.6704,.9556,0;-4.3662,-.7495,0;6.3947,3.9762,0;4.4488,4.4707,0;5.4137,1.0955,0;6.4585,2.171,0;3.5438,2.9025,0;2.3872,1.6796,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;-.7521,-1.1591,0;-2.136,1.9077,0;-5.1516,-2.0415,0;-6.136,-2.2171,0;-5.556,-2.6215,0;-6.8384,1.7208,0;-5.854,1.8964,0;-6.434,2.3008,0;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;7.2413,3.246,0;7.4869,4.2154,0;7.8488,3.6079,0;5.5035,4.8419,0;4.7847,5.5371,0;5.4917,5.5489,0;-3.5981,.639,0;-3.7737,1.6234,0;-6.3116,-1.2326,0;-5.3272,-1.057,0;-5.6784,.9119,0;-6.6628,.7363,0;-6.4872,-.2482,0;-4.9925,1.338,0;-.7521,2.6473,0;

Duplicates ChEBI189527_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189527_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189527_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189527_p7.sdf

Formula	C₂₆H₃₉N₄O₃
MW	455.62
InChIKey	WNYAYSNQIPQABA-GFGGQKNWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.3775
PSA	69.82
MR	135.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.2385
PM7_Total_Energy_ev	-5343.42492
PM7_Electronic_Energy_ev	-54305.54374
PM7_Dipole_Debye	22.49154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-3.586
PM7_COSMO_Area_square_ang	458.58
PM7_COSMO_Volue_cubic_ang	586.94
PM7_Electron_Affinity_ev	3.586
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	6.241
PM7_Global_Hardness_ev	3.1205
PM7_Global_Softness_ev	0.3204614645088928
PM7_Chemical_Potential_ev	-6.7065
PM7_Electronigativity_ev	6.7065
PM7_Back_Donation_Energy_ev	-0.780125
PM7_Electrophilicity_ev	7.206720437429899
OPENEYE_Name	~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(3,4-dimethoxyphenyl)-2-methyl-pyrazol-3-yl]quinuclidin-1-ium-2-yl]methyl]-2-ethyl-butanamide
SMILES	c1cc(c(cc1c2cc(n(n2)C)C3C[NH+]4CCC3CC4CNC(=O)C(CC)CC)OC)OC
Canonical_SMILES	CCC(C(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(nn1C)c1ccc(c(c1)OC)OC)CC
InChI	1/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/p+1/fC26H39N4O3/h27,30H/q+1
InChI_3D	1S/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/p+1/t18-,20+,21-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,24,25,1,2,11,13,12,3,4,23,14,26,16,5,17,15,8,9,6,7,10,30,27,28,29,31,32,33/E:(1,2)(6,7)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4s5;d4;;;;s11;;s9s14;s11s12s15;s12;;;;;;s17;s18;s19;s10s24s25;d8;s9s20s27;s13s14s17;s10s23;d10;s6s21;s7s22;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s29;/rC:5.2763,1.5763,0;5.9736,2.293,0;4.0292,2.7826,0;2.6214,1.2379,0;4.3055,1.8161,0;5.6973,3.2595,0;4.7237,3.5092,0;3.6113,1.0963,0;2.1826,.3376,0;-5.0105,.0152,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;-5.6438,-2.1293,0;-6.3462,1.8086,0;2.7612,-1.3498,0;7.3641,3.7307,0;5.1441,5.1895,0;-3.6859,1.1312,0;-5.8194,-1.1448,0;-6.1706,.8241,0;-5.995,-.1604,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-4.6704,.9556,0;-4.3662,-.7495,0;6.3947,3.9762,0;4.4488,4.4707,0;5.4137,1.0955,0;6.4585,2.171,0;3.5438,2.9025,0;2.3872,1.6796,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;-.7521,-1.1591,0;-2.136,1.9077,0;-5.1516,-2.0415,0;-6.136,-2.2171,0;-5.556,-2.6215,0;-6.8384,1.7208,0;-5.854,1.8964,0;-6.434,2.3008,0;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;7.2413,3.246,0;7.4869,4.2154,0;7.8488,3.6079,0;5.5035,4.8419,0;4.7847,5.5371,0;5.4917,5.5489,0;-3.5981,.639,0;-3.7737,1.6234,0;-6.3116,-1.2326,0;-5.3272,-1.057,0;-5.6784,.9119,0;-6.6628,.7363,0;-6.4872,-.2482,0;-4.9925,1.338,0;-.7521,2.6473,0;
Duplicates	ChEBI189527_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189527_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189527_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189527_p7.sdf