CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193326 (2535816)

Formula C₂₆H₃₀Cl₂F₃N₃O₅

MW 592.45

InChIKey FHBCYLUUXQVVCF-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.03

logP 7.1636

PSA 105.76

MR 142.563

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.29876

PM7_Total_Energy_ev -7566.59514

PM7_Electronic_Energy_ev -71999.99683

PM7_Dipole_Debye 3.57103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 504.44

PM7_COSMO_Volue_cubic_ang 671.7

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.4275

PM7_Electronigativity_ev 5.4275

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.5598496978851966

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethyl]carbamate

SMILES c1cc(c(cc1C(F)(F)F)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCNC(=O)OC(C)(C)C)Cl

Canonical_SMILES O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)Cl

InChI 1/C26H30Cl2F3N3O5/c1-14(2)21(23(36)33-19-8-6-15(12-18(19)28)26(29,30)31)34-22(35)17-13-16(27)7-9-20(17)38-11-10-32-24(37)39-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,32,37)(H,33,36)(H,34,35)/f/h32-34H

InChI_3D 1S/C26H30Cl2F3N3O5/c1-14(2)21(23(36)33-19-8-6-15(12-18(19)28)26(29,30)31)34-22(35)17-13-16(27)7-9-20(17)38-11-10-32-24(37)39-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,32,37)(H,33,36)(H,34,35)/t21-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,1,4,2,3,21,22,6,5,24,8,11,7,12,9,10,23,13,14,15,26,25,38,39,35,36,37,29,27,28,30,31,32,33,34/E:(1,2)(3,4,5)(29,30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;;;;;s21;s14;s16s17s23;s8;s18s19s20;s9s14;s13s23;s15s21;d13;d14;d15;s10s22;s15s26;s25;s25;s25;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s27;s28;s29;/rC:;-.8675,.4975,0;.2401,6.4784,0;-.2638,7.3481,0;-1.7651,6.4784,0;.8675,1.5027,0;-1.2612,5.6086,0;.8675,.4975,0;-.8675,1.5027,0;-.2612,5.613,0;-1.269,7.3526,0;0,2.0104,0;-1.7586,4.7411,0;-2.3886,3.3732,0;3.7388,5.619,0;-4.621,3.5006,0;-4.9911,4.8655,0;5.7362,7.3541,0;4.3708,6.986,0;6.1043,5.9886,0;2.2401,4.7507,0;1.2401,4.7492,0;-3.2561,3.8707,0;-4.1236,4.3681,0;1.7328,-.0038,0;5.2375,6.4873,0;-2.3856,2.3732,0;-2.7586,4.7382,0;3.2401,4.7522,0;-1.2561,3.8766,0;-1.524,3.8758,0;3.2375,6.4843,0;.2401,4.7477,0;4.7388,5.6205,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.7703,8.2178,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.7401,6.4784,0;-.0132,7.7808,0;-2.2651,6.4762,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;6.1696,7.1047,0;5.3028,7.6034,0;5.9856,7.7874,0;4.6201,7.4194,0;4.1214,6.5526,0;3.9374,7.2353,0;5.855,5.5552,0;6.3537,6.422,0;6.5377,5.7392,0;2.2409,4.2507,0;2.2394,5.2507,0;1.2409,4.2492,0;1.2394,5.2492,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-2.8179,2.1219,0;-3.0099,5.1704,0;3.4908,4.3196,0;

Duplicates CHEMBL5193326

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193326.sdf

Formula	C₂₆H₃₀Cl₂F₃N₃O₅
MW	592.45
InChIKey	FHBCYLUUXQVVCF-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.03
logP	7.1636
PSA	105.76
MR	142.563
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.29876
PM7_Total_Energy_ev	-7566.59514
PM7_Electronic_Energy_ev	-71999.99683
PM7_Dipole_Debye	3.57103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	504.44
PM7_COSMO_Volue_cubic_ang	671.7
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.4275
PM7_Electronigativity_ev	5.4275
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.5598496978851966
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethyl]carbamate
SMILES	c1cc(c(cc1C(F)(F)F)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCNC(=O)OC(C)(C)C)Cl
Canonical_SMILES	O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)Cl
InChI	1/C26H30Cl2F3N3O5/c1-14(2)21(23(36)33-19-8-6-15(12-18(19)28)26(29,30)31)34-22(35)17-13-16(27)7-9-20(17)38-11-10-32-24(37)39-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,32,37)(H,33,36)(H,34,35)/f/h32-34H
InChI_3D	1S/C26H30Cl2F3N3O5/c1-14(2)21(23(36)33-19-8-6-15(12-18(19)28)26(29,30)31)34-22(35)17-13-16(27)7-9-20(17)38-11-10-32-24(37)39-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,32,37)(H,33,36)(H,34,35)/t21-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,1,4,2,3,21,22,6,5,24,8,11,7,12,9,10,23,13,14,15,26,25,38,39,35,36,37,29,27,28,30,31,32,33,34/E:(1,2)(3,4,5)(29,30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;;;;;s21;s14;s16s17s23;s8;s18s19s20;s9s14;s13s23;s15s21;d13;d14;d15;s10s22;s15s26;s25;s25;s25;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s27;s28;s29;/rC:;-.8675,.4975,0;.2401,6.4784,0;-.2638,7.3481,0;-1.7651,6.4784,0;.8675,1.5027,0;-1.2612,5.6086,0;.8675,.4975,0;-.8675,1.5027,0;-.2612,5.613,0;-1.269,7.3526,0;0,2.0104,0;-1.7586,4.7411,0;-2.3886,3.3732,0;3.7388,5.619,0;-4.621,3.5006,0;-4.9911,4.8655,0;5.7362,7.3541,0;4.3708,6.986,0;6.1043,5.9886,0;2.2401,4.7507,0;1.2401,4.7492,0;-3.2561,3.8707,0;-4.1236,4.3681,0;1.7328,-.0038,0;5.2375,6.4873,0;-2.3856,2.3732,0;-2.7586,4.7382,0;3.2401,4.7522,0;-1.2561,3.8766,0;-1.524,3.8758,0;3.2375,6.4843,0;.2401,4.7477,0;4.7388,5.6205,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.7703,8.2178,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.7401,6.4784,0;-.0132,7.7808,0;-2.2651,6.4762,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;6.1696,7.1047,0;5.3028,7.6034,0;5.9856,7.7874,0;4.6201,7.4194,0;4.1214,6.5526,0;3.9374,7.2353,0;5.855,5.5552,0;6.3537,6.422,0;6.5377,5.7392,0;2.2409,4.2507,0;2.2394,5.2507,0;1.2409,4.2492,0;1.2394,5.2492,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-2.8179,2.1219,0;-3.0099,5.1704,0;3.4908,4.3196,0;
Duplicates	CHEMBL5193326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193326.sdf