CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109852_s0_t1 (10618)

Formula C₂₉H₂₉F₃N₃O₅

MW 556.56

InChIKey CZEFRNLIBOSAQX-NYZPVCDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 4.5688

PSA 114.26

MR 147.239

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.67908

PM7_Total_Energy_ev -7377.10894

PM7_Electronic_Energy_ev -69691.19617

PM7_Dipole_Debye 10.35794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.901

PM7_LUMO_Energy_ev -6.132

PM7_COSMO_Area_square_ang 508.26

PM7_COSMO_Volue_cubic_ang 662.97

PM7_Electron_Affinity_ev 6.132

PM7_Ionization_Energy_ev 11.901

PM7_Energy_Gap_ev 5.769

PM7_Global_Hardness_ev 2.8845

PM7_Global_Softness_ev 0.34668053388802217

PM7_Chemical_Potential_ev -9.0165

PM7_Electronigativity_ev 9.0165

PM7_Back_Donation_Energy_ev -0.721125

PM7_Electrophilicity_ev 14.092090873634945

OPENEYE_Name benzyl (~{N}~{Z})-~{N}-[2-oxo-1-[2-oxo-2-[[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]-6-(2-phenylethyl)pyridin-1-ium-3-ylidene]carbamate

SMILES c1ccc(cc1)CCC2=[N+](C(=O)C(=NC(=O)OCc3ccccc3)C=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES O=C(/N=C1/C=CC(=[N](C1=O)CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)CCc1ccccc1)OCc1ccccc1

InChI 1/C29H28F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3/p+1/fC29H29F3N3O5/h34H/q+1

InChI_3D 1S/C29H29F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3,(H,34,36)/b33-23-/t25-/m1/s1

AuxInfo 1/5/N:21,22,1,2,3,4,5,6,7,8,9,10,23,25,13,14,26,24,28,11,12,15,17,19,27,18,16,20,29,38,39,40,31,32,30,35,34,33,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31,32)/F:m/E:m/CRV:35+1,36-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s14s16;;;;;;s11;s12;s15s23;s19;s18;s21s22s27;s18;d15s16s26;w17s20;s19s27;d16;d18;d19;d20;s20s24;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;/rC:-5.214,3.9951,0;2.5908,-5.5154,0;-4.3509,4.5002,0;-5.214,2.9951,0;1.7241,-5.0166,0;3.4591,-5.0192,0;-3.4789,4.0001,0;-4.3419,2.495,0;1.7255,-4.0114,0;3.4605,-4.014,0;-3.47,2.995,0;2.5937,-3.505,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.866,5.5104,0;0,4.0104,0;1.7313,-1.0038,0;-.134,6.5104,0;-1.134,5.5104,0;-2.6025,2.4976,0;2.5952,-2.505,0;-1.735,2.0001,0;0,3.0104,0;.866,5.5104,0;-.134,5.5104,0;2.366,6.3764,0;0,2.0104,0;1.7328,-.0038,0;.866,4.5104,0;1.735,2.0001,0;2.366,4.6444,0;-.866,4.5104,0;.8646,-1.5025,0;2.5966,-1.505,0;1.5,6.8764,0;3.232,5.8764,0;2.866,7.2425,0;-5.6478,4.2438,0;2.5901,-6.0154,0;-4.3531,5.0002,0;-5.6466,2.7444,0;1.291,-5.2666,0;3.8913,-5.2704,0;-3.0474,4.2527,0;-4.342,1.995,0;1.2921,-3.7621,0;3.8946,-3.7659,0;-1.3001,.2469,0;0,-.5,0;.366,6.5104,0;-.634,6.5104,0;-.134,7.0104,0;-1.134,6.0104,0;-1.134,5.0104,0;-1.634,5.5104,0;-2.3538,2.9313,0;-2.8512,2.0638,0;2.0952,-2.5043,0;3.0952,-2.5057,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-.5,3.0104,0;.5,3.0104,0;.866,6.0104,0;-.134,5.0104,0;1.299,4.2604,0;

Duplicates CHEMBL109852_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109852_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109852_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109852_s0_t1.sdf

Formula	C₂₉H₂₉F₃N₃O₅
MW	556.56
InChIKey	CZEFRNLIBOSAQX-NYZPVCDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	4.5688
PSA	114.26
MR	147.239
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.67908
PM7_Total_Energy_ev	-7377.10894
PM7_Electronic_Energy_ev	-69691.19617
PM7_Dipole_Debye	10.35794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.901
PM7_LUMO_Energy_ev	-6.132
PM7_COSMO_Area_square_ang	508.26
PM7_COSMO_Volue_cubic_ang	662.97
PM7_Electron_Affinity_ev	6.132
PM7_Ionization_Energy_ev	11.901
PM7_Energy_Gap_ev	5.769
PM7_Global_Hardness_ev	2.8845
PM7_Global_Softness_ev	0.34668053388802217
PM7_Chemical_Potential_ev	-9.0165
PM7_Electronigativity_ev	9.0165
PM7_Back_Donation_Energy_ev	-0.721125
PM7_Electrophilicity_ev	14.092090873634945
OPENEYE_Name	benzyl (~{N}~{Z})-~{N}-[2-oxo-1-[2-oxo-2-[[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]-6-(2-phenylethyl)pyridin-1-ium-3-ylidene]carbamate
SMILES	c1ccc(cc1)CCC2=[N+](C(=O)C(=NC(=O)OCc3ccccc3)C=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	O=C(/N=C1/C=CC(=[N](C1=O)CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)CCc1ccccc1)OCc1ccccc1
InChI	1/C29H28F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3/p+1/fC29H29F3N3O5/h34H/q+1
InChI_3D	1S/C29H29F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3,(H,34,36)/b33-23-/t25-/m1/s1
AuxInfo	1/5/N:21,22,1,2,3,4,5,6,7,8,9,10,23,25,13,14,26,24,28,11,12,15,17,19,27,18,16,20,29,38,39,40,31,32,30,35,34,33,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31,32)/F:m/E:m/CRV:35+1,36-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s14s16;;;;;;s11;s12;s15s23;s19;s18;s21s22s27;s18;d15s16s26;w17s20;s19s27;d16;d18;d19;d20;s20s24;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;/rC:-5.214,3.9951,0;2.5908,-5.5154,0;-4.3509,4.5002,0;-5.214,2.9951,0;1.7241,-5.0166,0;3.4591,-5.0192,0;-3.4789,4.0001,0;-4.3419,2.495,0;1.7255,-4.0114,0;3.4605,-4.014,0;-3.47,2.995,0;2.5937,-3.505,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.866,5.5104,0;0,4.0104,0;1.7313,-1.0038,0;-.134,6.5104,0;-1.134,5.5104,0;-2.6025,2.4976,0;2.5952,-2.505,0;-1.735,2.0001,0;0,3.0104,0;.866,5.5104,0;-.134,5.5104,0;2.366,6.3764,0;0,2.0104,0;1.7328,-.0038,0;.866,4.5104,0;1.735,2.0001,0;2.366,4.6444,0;-.866,4.5104,0;.8646,-1.5025,0;2.5966,-1.505,0;1.5,6.8764,0;3.232,5.8764,0;2.866,7.2425,0;-5.6478,4.2438,0;2.5901,-6.0154,0;-4.3531,5.0002,0;-5.6466,2.7444,0;1.291,-5.2666,0;3.8913,-5.2704,0;-3.0474,4.2527,0;-4.342,1.995,0;1.2921,-3.7621,0;3.8946,-3.7659,0;-1.3001,.2469,0;0,-.5,0;.366,6.5104,0;-.634,6.5104,0;-.134,7.0104,0;-1.134,6.0104,0;-1.134,5.0104,0;-1.634,5.5104,0;-2.3538,2.9313,0;-2.8512,2.0638,0;2.0952,-2.5043,0;3.0952,-2.5057,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-.5,3.0104,0;.5,3.0104,0;.866,6.0104,0;-.134,5.0104,0;1.299,4.2604,0;
Duplicates	CHEMBL109852_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109852_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109852_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109852_s0_t1.sdf