CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189490_p7 (103700)

Formula C₂₅H₃₀F₃N₄O

MW 459.54

InChIKey LHSKHSOXHVRLAU-LLVDQRGLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.1079

PSA 59.32

MR 124.519

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.8181

PM7_Total_Energy_ev -5907.24676

PM7_Electronic_Energy_ev -50011.26702

PM7_Dipole_Debye 19.34804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.197

PM7_LUMO_Energy_ev -3.531

PM7_COSMO_Area_square_ang 458.21

PM7_COSMO_Volue_cubic_ang 545.46

PM7_Electron_Affinity_ev 3.531

PM7_Ionization_Energy_ev 12.197

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -7.864

PM7_Electronigativity_ev 7.864

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 7.136221555504269

OPENEYE_Name ~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]quinuclidin-1-ium-2-yl]methyl]cyclobutanecarboxamide

SMILES c1cc(ccc1c2cc(nc(n2)C)C3C[NH+]4CCC3CC4CNC(=O)C5CCC5)C(F)(F)F

Canonical_SMILES O=C(C1CCC1)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1nc(C)nc(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C25H29F3N4O/c1-15-30-22(16-5-7-19(8-6-16)25(26,27)28)12-23(31-15)21-14-32-10-9-18(21)11-20(32)13-29-24(33)17-3-2-4-17/h5-8,12,17-18,20-21H,2-4,9-11,13-14H2,1H3,(H,29,33)/p+1/fC25H30F3N4O/h29,32H/q+1

InChI_3D 1S/C25H29F3N4O/c1-15-30-22(16-5-7-19(8-6-16)25(26,27)28)12-23(31-15)21-14-32-10-9-18(21)11-20(32)13-29-24(33)17-3-2-4-17/h5-8,12,17-18,20-21H,2-4,9-11,13-14H2,1H3,(H,29,33)/p+1/t18-,20+,21-/m0/s1

AuxInfo 1/1/N:23,12,13,14,1,2,3,4,15,17,16,5,24,18,10,6,20,21,7,22,19,8,9,11,25,31,32,33,29,26,27,28,30/E:(3,4)(5,6)(7,8)(26,27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;;s12;s12;;;s15;;s9s18;s11s13s14;s15s16s19;s16;s10;s22;s7;s8d10;d9s10;s17s18s22;s11s24;d11;s25;s25;s25;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s29;s28;/rC:4.006,-2.1323,0;3.7063,-3.8413,0;4.9961,-2.306,0;4.6964,-4.0149,0;2.0392,-1.783,0;3.3661,-2.9009,0;5.3463,-3.2481,0;2.3811,-2.7282,0;1.0543,-1.6102,0;.7498,-3.3184,0;-4.2722,.1469,0;-6.0655,-1.1887,0;-5.081,-1.0131,0;-6.2411,-.2043,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-5.2566,-.0287,0;-.7521,-.6591,0;-1.9631,1.4385,0;-.3815,-4.6535,0;-2.9476,1.2629,0;6.3313,-3.4208,0;1.7381,-3.5005,0;.4079,-2.3732,0;-.7521,2.1473,0;-3.932,1.0873,0;-3.6279,-.6178,0;6.504,-2.4358,0;6.1586,-4.4058,0;7.3163,-3.5935,0;3.8338,-1.6629,0;3.3847,-4.2241,0;5.316,-1.9217,0;4.8665,-4.4851,0;2.3608,-1.4002,0;-6.5577,-1.2765,0;-5.9777,-1.681,0;-4.9932,-1.5054,0;-4.5888,-.9253,0;-6.3289,.288,0;-6.7333,-.2921,0;.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;-5.3444,.4636,0;-.7521,-1.1591,0;-2.136,1.9077,0;0,-4.9767,0;-.763,-4.3303,0;-.7047,-5.035,0;-3.0354,1.7551,0;-2.8598,.7707,0;-4.2542,1.4697,0;-.7521,2.6473,0;

Duplicates ChEBI189490_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189490_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189490_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189490_p7.sdf

Formula	C₂₅H₃₀F₃N₄O
MW	459.54
InChIKey	LHSKHSOXHVRLAU-LLVDQRGLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.1079
PSA	59.32
MR	124.519
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.8181
PM7_Total_Energy_ev	-5907.24676
PM7_Electronic_Energy_ev	-50011.26702
PM7_Dipole_Debye	19.34804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.197
PM7_LUMO_Energy_ev	-3.531
PM7_COSMO_Area_square_ang	458.21
PM7_COSMO_Volue_cubic_ang	545.46
PM7_Electron_Affinity_ev	3.531
PM7_Ionization_Energy_ev	12.197
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-7.864
PM7_Electronigativity_ev	7.864
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	7.136221555504269
OPENEYE_Name	~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]quinuclidin-1-ium-2-yl]methyl]cyclobutanecarboxamide
SMILES	c1cc(ccc1c2cc(nc(n2)C)C3C[NH+]4CCC3CC4CNC(=O)C5CCC5)C(F)(F)F
Canonical_SMILES	O=C(C1CCC1)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1nc(C)nc(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C25H29F3N4O/c1-15-30-22(16-5-7-19(8-6-16)25(26,27)28)12-23(31-15)21-14-32-10-9-18(21)11-20(32)13-29-24(33)17-3-2-4-17/h5-8,12,17-18,20-21H,2-4,9-11,13-14H2,1H3,(H,29,33)/p+1/fC25H30F3N4O/h29,32H/q+1
InChI_3D	1S/C25H29F3N4O/c1-15-30-22(16-5-7-19(8-6-16)25(26,27)28)12-23(31-15)21-14-32-10-9-18(21)11-20(32)13-29-24(33)17-3-2-4-17/h5-8,12,17-18,20-21H,2-4,9-11,13-14H2,1H3,(H,29,33)/p+1/t18-,20+,21-/m0/s1
AuxInfo	1/1/N:23,12,13,14,1,2,3,4,15,17,16,5,24,18,10,6,20,21,7,22,19,8,9,11,25,31,32,33,29,26,27,28,30/E:(3,4)(5,6)(7,8)(26,27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;;s12;s12;;;s15;;s9s18;s11s13s14;s15s16s19;s16;s10;s22;s7;s8d10;d9s10;s17s18s22;s11s24;d11;s25;s25;s25;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s29;s28;/rC:4.006,-2.1323,0;3.7063,-3.8413,0;4.9961,-2.306,0;4.6964,-4.0149,0;2.0392,-1.783,0;3.3661,-2.9009,0;5.3463,-3.2481,0;2.3811,-2.7282,0;1.0543,-1.6102,0;.7498,-3.3184,0;-4.2722,.1469,0;-6.0655,-1.1887,0;-5.081,-1.0131,0;-6.2411,-.2043,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-5.2566,-.0287,0;-.7521,-.6591,0;-1.9631,1.4385,0;-.3815,-4.6535,0;-2.9476,1.2629,0;6.3313,-3.4208,0;1.7381,-3.5005,0;.4079,-2.3732,0;-.7521,2.1473,0;-3.932,1.0873,0;-3.6279,-.6178,0;6.504,-2.4358,0;6.1586,-4.4058,0;7.3163,-3.5935,0;3.8338,-1.6629,0;3.3847,-4.2241,0;5.316,-1.9217,0;4.8665,-4.4851,0;2.3608,-1.4002,0;-6.5577,-1.2765,0;-5.9777,-1.681,0;-4.9932,-1.5054,0;-4.5888,-.9253,0;-6.3289,.288,0;-6.7333,-.2921,0;.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;-5.3444,.4636,0;-.7521,-1.1591,0;-2.136,1.9077,0;0,-4.9767,0;-.763,-4.3303,0;-.7047,-5.035,0;-3.0354,1.7551,0;-2.8598,.7707,0;-4.2542,1.4697,0;-.7521,2.6473,0;
Duplicates	ChEBI189490_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189490_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189490_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189490_p7.sdf