CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189476_p0 (103677)

Formula C₂₄H₂₈N₆O₂

MW 432.52

InChIKey DCIGRLJGOXTKHV-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.7043

PSA 85.17

MR 124.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.71205

PM7_Total_Energy_ev -5031.79026

PM7_Electronic_Energy_ev -47943.78331

PM7_Dipole_Debye 7.00984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 411.16

PM7_COSMO_Volue_cubic_ang 532.28

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.6110839950951767

OPENEYE_Name (1~{S},3~{R},4~{S},6~{R})-~{N}-[(2-methoxyphenyl)methyl]-6-[[4-(2-pyridyl)triazol-1-yl]methyl]quinuclidine-3-carboxamide

SMILES c1ccc(c(c1)CNC(=O)C2CN3CCC2CC3Cn4cc(nn4)c5ccccn5)OC

Canonical_SMILES COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1nnc(c1)c1ccccn1

InChI 1/C24H28N6O2/c1-32-23-8-3-2-6-18(23)13-26-24(31)20-15-29-11-9-17(20)12-19(29)14-30-16-22(27-28-30)21-7-4-5-10-25-21/h2-8,10,16-17,19-20H,9,11-15H2,1H3,(H,26,31)/f/h26H

InChI_3D 1S/C24H28N6O2/c1-32-23-8-3-2-6-18(23)13-26-24(31)20-15-29-11-9-17(20)12-19(29)14-30-16-22(27-28-30)21-7-4-5-10-25-21/h2-8,10,16-17,19-20H,9,11-15H2,1H3,(H,26,31)/t17-,19+,20-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,7,6,15,8,17,16,23,24,18,9,20,10,21,19,12,13,11,14,25,30,26,27,29,28,31,32/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d9s12;;;;s15;;s14s18;s15s16s19;s16;;s10;s21;d8s12;s13;d26;s9s24s27;s17s18s21;s14s23;d14;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s30;/rC:3.7944,-4.0751,0;3.1546,-4.8437,0;-3.127,8.283,0;-2.1583,8.5317,0;3.4541,-3.1347,0;2.1644,-4.6702,0;-3.4015,7.3214,0;-1.4571,7.8115,0;-2.3594,4.8515,0;2.464,-2.9612,0;1.8141,-3.728,0;-2.7003,6.6012,0;-2.9748,5.6396,0;.7991,-.905,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;.1871,-4.3221,0;2.1238,-2.0209,0;-2.5681,3.0806,0;-1.7245,6.8426,0;-3.9151,5.2948,0;-3.8801,4.2938,0;-2.9139,4.0189,0;-.7521,2.1473,0;1.7836,-1.0805,0;.1548,-1.6698,0;.8292,-3.5554,0;4.2868,-4.1614,0;3.3267,-5.3131,0;-3.4758,8.6413,0;-2.0232,9.0131,0;3.7756,-2.7519,0;1.8446,-5.0544,0;-3.8863,7.1992,0;-.9729,7.9359,0;-1.8597,4.8704,0;.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;.9514,.1217,0;-.7521,-1.1591,0;-2.4553,1.3507,0;-.1962,-4.0011,0;.5705,-4.6431,0;-.1339,-4.7054,0;1.6536,-2.191,0;2.594,-1.8508,0;-3.0373,2.9077,0;-2.099,3.2534,0;2.1057,-.6981,0;

Duplicates ChEBI189476_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189476_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189476_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189476_p0.sdf

Formula	C₂₄H₂₈N₆O₂
MW	432.52
InChIKey	DCIGRLJGOXTKHV-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.7043
PSA	85.17
MR	124.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.71205
PM7_Total_Energy_ev	-5031.79026
PM7_Electronic_Energy_ev	-47943.78331
PM7_Dipole_Debye	7.00984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	411.16
PM7_COSMO_Volue_cubic_ang	532.28
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.6110839950951767
OPENEYE_Name	(1~{S},3~{R},4~{S},6~{R})-~{N}-[(2-methoxyphenyl)methyl]-6-[[4-(2-pyridyl)triazol-1-yl]methyl]quinuclidine-3-carboxamide
SMILES	c1ccc(c(c1)CNC(=O)C2CN3CCC2CC3Cn4cc(nn4)c5ccccn5)OC
Canonical_SMILES	COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1nnc(c1)c1ccccn1
InChI	1/C24H28N6O2/c1-32-23-8-3-2-6-18(23)13-26-24(31)20-15-29-11-9-17(20)12-19(29)14-30-16-22(27-28-30)21-7-4-5-10-25-21/h2-8,10,16-17,19-20H,9,11-15H2,1H3,(H,26,31)/f/h26H
InChI_3D	1S/C24H28N6O2/c1-32-23-8-3-2-6-18(23)13-26-24(31)20-15-29-11-9-17(20)12-19(29)14-30-16-22(27-28-30)21-7-4-5-10-25-21/h2-8,10,16-17,19-20H,9,11-15H2,1H3,(H,26,31)/t17-,19+,20-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,7,6,15,8,17,16,23,24,18,9,20,10,21,19,12,13,11,14,25,30,26,27,29,28,31,32/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d9s12;;;;s15;;s14s18;s15s16s19;s16;;s10;s21;d8s12;s13;d26;s9s24s27;s17s18s21;s14s23;d14;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s30;/rC:3.7944,-4.0751,0;3.1546,-4.8437,0;-3.127,8.283,0;-2.1583,8.5317,0;3.4541,-3.1347,0;2.1644,-4.6702,0;-3.4015,7.3214,0;-1.4571,7.8115,0;-2.3594,4.8515,0;2.464,-2.9612,0;1.8141,-3.728,0;-2.7003,6.6012,0;-2.9748,5.6396,0;.7991,-.905,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;.1871,-4.3221,0;2.1238,-2.0209,0;-2.5681,3.0806,0;-1.7245,6.8426,0;-3.9151,5.2948,0;-3.8801,4.2938,0;-2.9139,4.0189,0;-.7521,2.1473,0;1.7836,-1.0805,0;.1548,-1.6698,0;.8292,-3.5554,0;4.2868,-4.1614,0;3.3267,-5.3131,0;-3.4758,8.6413,0;-2.0232,9.0131,0;3.7756,-2.7519,0;1.8446,-5.0544,0;-3.8863,7.1992,0;-.9729,7.9359,0;-1.8597,4.8704,0;.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;.9514,.1217,0;-.7521,-1.1591,0;-2.4553,1.3507,0;-.1962,-4.0011,0;.5705,-4.6431,0;-.1339,-4.7054,0;1.6536,-2.191,0;2.594,-1.8508,0;-3.0373,2.9077,0;-2.099,3.2534,0;2.1057,-.6981,0;
Duplicates	ChEBI189476_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189476_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189476_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189476_p0.sdf