CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189472 (103673)

Formula C₂₈H₂₇F₃N₄O₃

MW 524.55

InChIKey ZQEVVJSGKVZKPO-SWQYCRJUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 5.3198

PSA 96.62

MR 139.073

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.11179

PM7_Total_Energy_ev -6831.6432

PM7_Electronic_Energy_ev -60351.72408

PM7_Dipole_Debye 6.94066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -1.778

PM7_COSMO_Area_square_ang 482.56

PM7_COSMO_Volue_cubic_ang 589.96

PM7_Electron_Affinity_ev 1.778

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 4.075473717521652

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

SMILES c1ccc(c(c1)C(=O)NCC2CC3CC[NH+]2CC3c4cc(nc(n4)C)c5ccc(cc5)C(F)(F)F)C(=O)[O-]

Canonical_SMILES Cc1nc(cc(n1)c1ccc(cc1)C(F)(F)F)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O

InChI 1/C28H27F3N4O3/c1-16-33-24(17-6-8-19(9-7-17)28(29,30)31)13-25(34-16)23-15-35-11-10-18(23)12-20(35)14-32-26(36)21-4-2-3-5-22(21)27(37)38/h2-9,13,18,20,23H,10-12,14-15H2,1H3,(H,32,36)(H,37,38)/f/h32,35H

InChI_3D 1S/C28H27F3N4O3/c1-16-33-24(17-6-8-19(9-7-17)28(29,30)31)13-25(34-16)23-15-35-11-10-18(23)12-20(35)14-32-26(36)21-4-2-3-5-22(21)27(37)38/h2-9,13,18,20,23H,10-12,14-15H2,1H3,(H,32,36)(H,37,38)/p+1/t18-,20+,23-/m0/s1

AuxInfo 1/1/N:26,1,2,5,6,3,4,7,8,19,21,20,9,27,22,16,10,24,13,25,11,12,23,14,15,17,18,28,36,37,38,31,29,30,32,34,33,35/E:(6,7)(8,9)(29,30,31)(37,38)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;s9;;s11;s12;;;s19;;s15s22;s19s20s23;s20;s16;s25;s13;s14d16;d15s16;s17s27;s21s22s25;s18;d17;d18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s31;s32;/rC:-3.9455,6.836,0;-4.93,7.0116,0;4.006,-2.1323,0;3.7063,-3.8413,0;-3.5998,5.8977,0;-5.5753,6.2409,0;4.9961,-2.306,0;4.6964,-4.0149,0;2.0392,-1.783,0;3.3661,-2.9009,0;-4.2451,5.127,0;-5.2362,5.2947,0;5.3463,-3.2481,0;2.3811,-2.7282,0;1.0543,-1.6102,0;.7498,-3.3184,0;-3.8994,4.1887,0;-5.8782,4.528,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;-.3815,-4.6535,0;-2.5681,3.0806,0;6.3313,-3.4208,0;1.7381,-3.5005,0;.4079,-2.3732,0;-2.9139,4.0189,0;-.7521,2.1473,0;-6.8632,4.7006,0;-4.5391,3.4201,0;-5.5352,3.5886,0;6.504,-2.4358,0;6.1586,-4.4058,0;7.3163,-3.5935,0;-3.6245,7.2194,0;-5.1008,7.4815,0;3.8338,-1.6629,0;3.3847,-4.2241,0;-3.1071,5.8121,0;-6.0676,6.3287,0;5.316,-1.9217,0;4.8665,-4.4851,0;2.3608,-1.4002,0;.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;0,-4.9767,0;-.763,-4.3303,0;-.7047,-5.035,0;-3.0373,2.9077,0;-2.099,3.2534,0;-2.594,4.4032,0;-.7521,2.6473,0;

Duplicates ChEBI189472

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189472.sdf

Formula	C₂₈H₂₇F₃N₄O₃
MW	524.55
InChIKey	ZQEVVJSGKVZKPO-SWQYCRJUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	5.3198
PSA	96.62
MR	139.073
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.11179
PM7_Total_Energy_ev	-6831.6432
PM7_Electronic_Energy_ev	-60351.72408
PM7_Dipole_Debye	6.94066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-1.778
PM7_COSMO_Area_square_ang	482.56
PM7_COSMO_Volue_cubic_ang	589.96
PM7_Electron_Affinity_ev	1.778
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	4.075473717521652
OPENEYE_Name	2-[[(1~{S},2~{R},4~{S},5~{R})-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]quinuclidin-1-ium-2-yl]methylcarbamoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)NCC2CC3CC[NH+]2CC3c4cc(nc(n4)C)c5ccc(cc5)C(F)(F)F)C(=O)[O-]
Canonical_SMILES	Cc1nc(cc(n1)c1ccc(cc1)C(F)(F)F)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O
InChI	1/C28H27F3N4O3/c1-16-33-24(17-6-8-19(9-7-17)28(29,30)31)13-25(34-16)23-15-35-11-10-18(23)12-20(35)14-32-26(36)21-4-2-3-5-22(21)27(37)38/h2-9,13,18,20,23H,10-12,14-15H2,1H3,(H,32,36)(H,37,38)/f/h32,35H
InChI_3D	1S/C28H27F3N4O3/c1-16-33-24(17-6-8-19(9-7-17)28(29,30)31)13-25(34-16)23-15-35-11-10-18(23)12-20(35)14-32-26(36)21-4-2-3-5-22(21)27(37)38/h2-9,13,18,20,23H,10-12,14-15H2,1H3,(H,32,36)(H,37,38)/p+1/t18-,20+,23-/m0/s1
AuxInfo	1/1/N:26,1,2,5,6,3,4,7,8,19,21,20,9,27,22,16,10,24,13,25,11,12,23,14,15,17,18,28,36,37,38,31,29,30,32,34,33,35/E:(6,7)(8,9)(29,30,31)(37,38)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;s9;;s11;s12;;;s19;;s15s22;s19s20s23;s20;s16;s25;s13;s14d16;d15s16;s17s27;s21s22s25;s18;d17;d18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s31;s32;/rC:-3.9455,6.836,0;-4.93,7.0116,0;4.006,-2.1323,0;3.7063,-3.8413,0;-3.5998,5.8977,0;-5.5753,6.2409,0;4.9961,-2.306,0;4.6964,-4.0149,0;2.0392,-1.783,0;3.3661,-2.9009,0;-4.2451,5.127,0;-5.2362,5.2947,0;5.3463,-3.2481,0;2.3811,-2.7282,0;1.0543,-1.6102,0;.7498,-3.3184,0;-3.8994,4.1887,0;-5.8782,4.528,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;-.3815,-4.6535,0;-2.5681,3.0806,0;6.3313,-3.4208,0;1.7381,-3.5005,0;.4079,-2.3732,0;-2.9139,4.0189,0;-.7521,2.1473,0;-6.8632,4.7006,0;-4.5391,3.4201,0;-5.5352,3.5886,0;6.504,-2.4358,0;6.1586,-4.4058,0;7.3163,-3.5935,0;-3.6245,7.2194,0;-5.1008,7.4815,0;3.8338,-1.6629,0;3.3847,-4.2241,0;-3.1071,5.8121,0;-6.0676,6.3287,0;5.316,-1.9217,0;4.8665,-4.4851,0;2.3608,-1.4002,0;.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;0,-4.9767,0;-.763,-4.3303,0;-.7047,-5.035,0;-3.0373,2.9077,0;-2.099,3.2534,0;-2.594,4.4032,0;-.7521,2.6473,0;
Duplicates	ChEBI189472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189472.sdf