CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192349_t0 (2534721)

Formula C₂₂H₂₂F₃N₅O₅

MW 493.45

InChIKey BIKRZBTWBZLWMQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 5.324

PSA 138.94

MR 118.869

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.47364

PM7_Total_Energy_ev -6798.19089

PM7_Electronic_Energy_ev -62082.69889

PM7_Dipole_Debye 8.17697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 385.23

PM7_COSMO_Volue_cubic_ang 545.3

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 4.21871282051282

OPENEYE_Name (1~{R},3~{S})-~{N}-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]cyclohexanecarboxamide

SMILES c1cc(cc(c1CNC(=O)C2CCCC(C2)Nc3ccc(c4c3non4)[N+](=O)[O-])C(F)(F)F)OC

Canonical_SMILES COc1ccc(c(c1)C(F)(F)F)CNC(=O)[C@@H]1CCC[C@@H](C1)Nc1ccc(c2c1non2)[N](=O)O

InChI 1/C22H22F3N5O5/c1-34-15-6-5-13(16(10-15)22(23,24)25)11-26-21(31)12-3-2-4-14(9-12)27-17-7-8-18(30(32)33)20-19(17)28-35-29-20/h5-8,10,12,14,27H,2-4,9,11H2,1H3,(H,26,31)/f/h26H

InChI_3D 1S/C22H23F3N5O5/c1-34-15-6-5-13(16(10-15)22(23,24)25)11-26-21(31)12-3-2-4-14(9-12)27-17-7-8-18(30(32)33)20-19(17)28-35-29-20/h5-8,10,12,14,27H,2-4,9,11H2,1H3,(H,26,31)(H,32,33)/t12-,14+/m1/s1

AuxInfo 1/1/N:20,14,15,16,1,4,2,3,17,5,21,18,6,19,12,7,10,11,8,9,13,22,33,34,35,26,25,23,24,27,29,28,30,32,31/E:(23,24,25)(32,33)/F:m/E:m/CRV:30.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;;s1;s5d6;;s8;d2s8;d3s9;s4d5;;;s14;s14;;s13s15s17;s16s17;;s6;s7;d8;d9;s10s19;s13s21;s11;s27;d13;d27;s23s24;s12s20;s22;s22;s22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s25;s26;/rC:9.3453,2.2795,0;;0,-1.0058,0;10.2173,1.7795,0;9.3542,.2744,0;8.4822,1.7745,0;8.4822,.7744,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;10.2262,.7744,0;5.2321,2.6399,0;2.0824,4.1007,0;3.0674,4.2734,0;1.7405,3.1554,0;3.372,2.5652,0;3.714,3.5105,0;2.3835,2.3829,0;11.9583,.7795,0;6.9641,2.645,0;7.617,.2731,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;6.0966,3.1425,0;.8674,-2.5037,0;1.7332,-3.0042,0;5.235,1.6399,0;.0011,-3.0032,0;3.2858,-.5036,0;11.0937,.2769,0;8.1182,-.5921,0;7.1157,1.1384,0;6.7517,-.2281,0;9.3431,2.7795,0;-.4337,.2487,0;-.4327,-1.2564,0;10.6489,2.032,0;9.3542,-.2256,0;2.0824,4.6007,0;1.5899,4.187,0;3.4997,4.5247,0;2.8959,4.7431,0;1.3075,3.4054,0;1.4183,2.773,0;3.375,2.0652,0;3.8648,2.4803,0;4.0339,3.8948,0;2.5564,1.9137,0;11.707,1.2117,0;12.2095,.3472,0;12.3905,1.0307,0;6.7154,2.2113,0;7.2128,3.0788,0;.435,1.7579,0;6.0951,3.6425,0;

Duplicates CHEMBL5192349_t0;CHEMBL5192349_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192349_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192349_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192349_t0.sdf

Formula	C₂₂H₂₂F₃N₅O₅
MW	493.45
InChIKey	BIKRZBTWBZLWMQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	5.324
PSA	138.94
MR	118.869
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.47364
PM7_Total_Energy_ev	-6798.19089
PM7_Electronic_Energy_ev	-62082.69889
PM7_Dipole_Debye	8.17697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	385.23
PM7_COSMO_Volue_cubic_ang	545.3
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	4.21871282051282
OPENEYE_Name	(1~{R},3~{S})-~{N}-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]cyclohexanecarboxamide
SMILES	c1cc(cc(c1CNC(=O)C2CCCC(C2)Nc3ccc(c4c3non4)[N+](=O)[O-])C(F)(F)F)OC
Canonical_SMILES	COc1ccc(c(c1)C(F)(F)F)CNC(=O)[C@@H]1CCC[C@@H](C1)Nc1ccc(c2c1non2)[N](=O)O
InChI	1/C22H22F3N5O5/c1-34-15-6-5-13(16(10-15)22(23,24)25)11-26-21(31)12-3-2-4-14(9-12)27-17-7-8-18(30(32)33)20-19(17)28-35-29-20/h5-8,10,12,14,27H,2-4,9,11H2,1H3,(H,26,31)/f/h26H
InChI_3D	1S/C22H23F3N5O5/c1-34-15-6-5-13(16(10-15)22(23,24)25)11-26-21(31)12-3-2-4-14(9-12)27-17-7-8-18(30(32)33)20-19(17)28-35-29-20/h5-8,10,12,14,27H,2-4,9,11H2,1H3,(H,26,31)(H,32,33)/t12-,14+/m1/s1
AuxInfo	1/1/N:20,14,15,16,1,4,2,3,17,5,21,18,6,19,12,7,10,11,8,9,13,22,33,34,35,26,25,23,24,27,29,28,30,32,31/E:(23,24,25)(32,33)/F:m/E:m/CRV:30.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;;s1;s5d6;;s8;d2s8;d3s9;s4d5;;;s14;s14;;s13s15s17;s16s17;;s6;s7;d8;d9;s10s19;s13s21;s11;s27;d13;d27;s23s24;s12s20;s22;s22;s22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s25;s26;/rC:9.3453,2.2795,0;;0,-1.0058,0;10.2173,1.7795,0;9.3542,.2744,0;8.4822,1.7745,0;8.4822,.7744,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;10.2262,.7744,0;5.2321,2.6399,0;2.0824,4.1007,0;3.0674,4.2734,0;1.7405,3.1554,0;3.372,2.5652,0;3.714,3.5105,0;2.3835,2.3829,0;11.9583,.7795,0;6.9641,2.645,0;7.617,.2731,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;6.0966,3.1425,0;.8674,-2.5037,0;1.7332,-3.0042,0;5.235,1.6399,0;.0011,-3.0032,0;3.2858,-.5036,0;11.0937,.2769,0;8.1182,-.5921,0;7.1157,1.1384,0;6.7517,-.2281,0;9.3431,2.7795,0;-.4337,.2487,0;-.4327,-1.2564,0;10.6489,2.032,0;9.3542,-.2256,0;2.0824,4.6007,0;1.5899,4.187,0;3.4997,4.5247,0;2.8959,4.7431,0;1.3075,3.4054,0;1.4183,2.773,0;3.375,2.0652,0;3.8648,2.4803,0;4.0339,3.8948,0;2.5564,1.9137,0;11.707,1.2117,0;12.2095,.3472,0;12.3905,1.0307,0;6.7154,2.2113,0;7.2128,3.0788,0;.435,1.7579,0;6.0951,3.6425,0;
Duplicates	CHEMBL5192349_t0;CHEMBL5192349_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192349_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192349_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192349_t0.sdf