CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189469_p0 (103669)

Formula C₂₆H₂₉FN₄O₂

MW 448.54

InChIKey XNQKIMQOJHGNIR-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.1714

PSA 59.39

MR 129.09

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.78546

PM7_Total_Energy_ev -5384.76464

PM7_Electronic_Energy_ev -48549.42653

PM7_Dipole_Debye 6.45202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 452.17

PM7_COSMO_Volue_cubic_ang 542.9

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.399599119865884

OPENEYE_Name ~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-fluorophenyl)-2-methyl-pyrazol-3-yl]quinuclidin-2-yl]methyl]-4-methoxy-benzamide

SMILES c1cc(ccc1c2cc(n(n2)C)C3CN4CCC3CC4CNC(=O)c5ccc(cc5)OC)F

Canonical_SMILES COc1ccc(cc1)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(nn1C)c1ccc(cc1)F

InChI 1/C26H29FN4O2/c1-30-25(14-24(29-30)17-3-7-20(27)8-4-17)23-16-31-12-11-19(23)13-21(31)15-28-26(32)18-5-9-22(33-2)10-6-18/h3-10,14,19,21,23H,11-13,15-16H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H29FN4O2/c1-30-25(14-24(29-30)17-3-7-20(27)8-4-17)23-16-31-12-11-19(23)13-21(31)15-28-26(32)18-5-9-22(33-2)10-6-18/h3-10,14,19,21,23H,11-13,15-16H2,1-2H3,(H,28,32)/t19-,21+,23-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,4,7,8,5,6,17,19,18,9,26,20,10,11,22,13,23,12,21,14,15,16,33,30,27,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;s11;;;s17;;s15s20;s17s18s21;s18;;;s23;d14;s15s24s27;s19s20s23;s16s26;d16;s12s25;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:4.0264,2.7764,0;5.2753,1.572,0;-5.9189,3.7777,0;-4.2108,4.0824,0;-6.0954,4.7673,0;-4.3873,5.072,0;4.7242,3.5,0;5.9731,2.2956,0;2.6214,1.2379,0;4.3055,1.8161,0;-4.9775,3.4403,0;-5.3305,5.4194,0;5.7011,3.2632,0;3.6113,1.0963,0;2.1826,.3376,0;-4.8019,2.4558,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;2.7612,-1.3498,0;-6.4465,6.7441,0;-3.6859,1.1312,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-3.8615,2.1157,0;-5.5666,1.8115,0;-5.5061,6.4039,0;6.3953,3.983,0;3.541,2.8964,0;5.4127,1.0913,0;-6.3008,3.455,0;-3.7409,3.9116,0;-6.5661,4.936,0;-4.004,5.393,0;4.5847,3.9801,0;6.4579,2.1735,0;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;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;-6.6165,6.2739,0;-6.2764,7.2142,0;-6.9167,6.9141,0;-4.1781,1.0434,0;-3.5981,.639,0;-3.4791,2.4378,0;

Duplicates ChEBI189469_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189469_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189469_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189469_p0.sdf

Formula	C₂₆H₂₉FN₄O₂
MW	448.54
InChIKey	XNQKIMQOJHGNIR-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.1714
PSA	59.39
MR	129.09
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.78546
PM7_Total_Energy_ev	-5384.76464
PM7_Electronic_Energy_ev	-48549.42653
PM7_Dipole_Debye	6.45202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	452.17
PM7_COSMO_Volue_cubic_ang	542.9
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.399599119865884
OPENEYE_Name	~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-fluorophenyl)-2-methyl-pyrazol-3-yl]quinuclidin-2-yl]methyl]-4-methoxy-benzamide
SMILES	c1cc(ccc1c2cc(n(n2)C)C3CN4CCC3CC4CNC(=O)c5ccc(cc5)OC)F
Canonical_SMILES	COc1ccc(cc1)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(nn1C)c1ccc(cc1)F
InChI	1/C26H29FN4O2/c1-30-25(14-24(29-30)17-3-7-20(27)8-4-17)23-16-31-12-11-19(23)13-21(31)15-28-26(32)18-5-9-22(33-2)10-6-18/h3-10,14,19,21,23H,11-13,15-16H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H29FN4O2/c1-30-25(14-24(29-30)17-3-7-20(27)8-4-17)23-16-31-12-11-19(23)13-21(31)15-28-26(32)18-5-9-22(33-2)10-6-18/h3-10,14,19,21,23H,11-13,15-16H2,1-2H3,(H,28,32)/t19-,21+,23-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,4,7,8,5,6,17,19,18,9,26,20,10,11,22,13,23,12,21,14,15,16,33,30,27,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;s11;;;s17;;s15s20;s17s18s21;s18;;;s23;d14;s15s24s27;s19s20s23;s16s26;d16;s12s25;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:4.0264,2.7764,0;5.2753,1.572,0;-5.9189,3.7777,0;-4.2108,4.0824,0;-6.0954,4.7673,0;-4.3873,5.072,0;4.7242,3.5,0;5.9731,2.2956,0;2.6214,1.2379,0;4.3055,1.8161,0;-4.9775,3.4403,0;-5.3305,5.4194,0;5.7011,3.2632,0;3.6113,1.0963,0;2.1826,.3376,0;-4.8019,2.4558,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;2.7612,-1.3498,0;-6.4465,6.7441,0;-3.6859,1.1312,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-3.8615,2.1157,0;-5.5666,1.8115,0;-5.5061,6.4039,0;6.3953,3.983,0;3.541,2.8964,0;5.4127,1.0913,0;-6.3008,3.455,0;-3.7409,3.9116,0;-6.5661,4.936,0;-4.004,5.393,0;4.5847,3.9801,0;6.4579,2.1735,0;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;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;-6.6165,6.2739,0;-6.2764,7.2142,0;-6.9167,6.9141,0;-4.1781,1.0434,0;-3.5981,.639,0;-3.4791,2.4378,0;
Duplicates	ChEBI189469_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189469_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189469_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189469_p0.sdf