CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187341 (2529245)

Formula C₂₁H₁₉F₃N₄O₄

MW 448.41

InChIKey IQAAAODLPLVLBB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.4311

PSA 87.5

MR 107.547

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.16239

PM7_Total_Energy_ev -6156.30112

PM7_Electronic_Energy_ev -47805.90708

PM7_Dipole_Debye 2.64941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 422.42

PM7_COSMO_Volue_cubic_ang 492.42

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.410713384969914

OPENEYE_Name 4-(cyclobutoxy)-3-methoxy-~{N}-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

SMILES c1cc(c(cc1C(=O)Nc2cc(ccc2n3cncn3)OC(F)(F)F)OC)OC4CCC4

Canonical_SMILES COc1cc(ccc1OC1CCC1)C(=O)Nc1cc(ccc1n1cncn1)OC(F)(F)F

InChI 1/C21H19F3N4O4/c1-30-19-9-13(5-8-18(19)31-14-3-2-4-14)20(29)27-16-10-15(32-21(22,23)24)6-7-17(16)28-12-25-11-26-28/h5-12,14H,2-4H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C21H19F3N4O4/c1-30-19-9-13(5-8-18(19)31-14-3-2-4-14)20(29)27-16-10-15(32-21(22,23)24)6-7-17(16)28-12-25-11-26-28/h5-12,14H,2-4H2,1H3,(H,27,29)

AuxInfo 1/1/N:20,16,17,18,1,4,2,3,5,6,7,8,9,19,12,11,10,13,14,15,21,30,31,32,22,23,25,24,26,28,27,29/E:(3,4)(22,23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2;s6d10;s4d6;s3;s5d13;s9;;s16;s16;s17s18;;;s7d8;d7;s8s10s23;s11s15;d15;s13s19;s14s20;s12s21;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s25;/rC:-3.9655,1.531,0;.3645,3.0414,0;-4.8279,1.0247,0;.363,4.0466,0;-4.8398,3.0298,0;-1.372,4.044,0;;-1.308,.9518,0;-3.9671,2.531,0;-.5022,2.5426,0;-1.3705,3.0388,0;-.5053,4.553,0;-5.7006,1.5234,0;-5.711,2.5285,0;-3.1025,3.0336,0;-7.5482,-.9903,0;-7.5555,.0097,0;-6.5482,-.9829,0;-6.5556,.017,0;-6.5837,4.0246,0;.3573,6.8043,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.235,2.5362,0;-3.1055,4.0336,0;-6.563,1.017,0;-6.5793,3.0246,0;-.508,6.303,0;.8586,5.9391,0;-.144,7.6696,0;1.2225,7.3056,0;-3.5314,1.2829,0;.7975,2.7915,0;-4.825,.5247,0;.7963,4.296,0;-4.8405,3.5298,0;-1.8062,4.292,0;.2934,-.4049,0;-1.7836,1.1061,0;-7.5445,-1.4903,0;-8.0482,-.994,0;-8.0555,.006,0;-7.5592,.5096,0;-6.0482,-.9792,0;-6.5445,-1.4829,0;-6.0556,.0207,0;-6.0837,4.0268,0;-7.0837,4.0224,0;-6.5859,4.5246,0;-2.2335,2.0362,0;

Duplicates CHEMBL5187341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187341.sdf

Formula	C₂₁H₁₉F₃N₄O₄
MW	448.41
InChIKey	IQAAAODLPLVLBB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.4311
PSA	87.5
MR	107.547
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.16239
PM7_Total_Energy_ev	-6156.30112
PM7_Electronic_Energy_ev	-47805.90708
PM7_Dipole_Debye	2.64941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	422.42
PM7_COSMO_Volue_cubic_ang	492.42
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.410713384969914
OPENEYE_Name	4-(cyclobutoxy)-3-methoxy-~{N}-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cc(ccc2n3cncn3)OC(F)(F)F)OC)OC4CCC4
Canonical_SMILES	COc1cc(ccc1OC1CCC1)C(=O)Nc1cc(ccc1n1cncn1)OC(F)(F)F
InChI	1/C21H19F3N4O4/c1-30-19-9-13(5-8-18(19)31-14-3-2-4-14)20(29)27-16-10-15(32-21(22,23)24)6-7-17(16)28-12-25-11-26-28/h5-12,14H,2-4H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C21H19F3N4O4/c1-30-19-9-13(5-8-18(19)31-14-3-2-4-14)20(29)27-16-10-15(32-21(22,23)24)6-7-17(16)28-12-25-11-26-28/h5-12,14H,2-4H2,1H3,(H,27,29)
AuxInfo	1/1/N:20,16,17,18,1,4,2,3,5,6,7,8,9,19,12,11,10,13,14,15,21,30,31,32,22,23,25,24,26,28,27,29/E:(3,4)(22,23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2;s6d10;s4d6;s3;s5d13;s9;;s16;s16;s17s18;;;s7d8;d7;s8s10s23;s11s15;d15;s13s19;s14s20;s12s21;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s25;/rC:-3.9655,1.531,0;.3645,3.0414,0;-4.8279,1.0247,0;.363,4.0466,0;-4.8398,3.0298,0;-1.372,4.044,0;;-1.308,.9518,0;-3.9671,2.531,0;-.5022,2.5426,0;-1.3705,3.0388,0;-.5053,4.553,0;-5.7006,1.5234,0;-5.711,2.5285,0;-3.1025,3.0336,0;-7.5482,-.9903,0;-7.5555,.0097,0;-6.5482,-.9829,0;-6.5556,.017,0;-6.5837,4.0246,0;.3573,6.8043,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.235,2.5362,0;-3.1055,4.0336,0;-6.563,1.017,0;-6.5793,3.0246,0;-.508,6.303,0;.8586,5.9391,0;-.144,7.6696,0;1.2225,7.3056,0;-3.5314,1.2829,0;.7975,2.7915,0;-4.825,.5247,0;.7963,4.296,0;-4.8405,3.5298,0;-1.8062,4.292,0;.2934,-.4049,0;-1.7836,1.1061,0;-7.5445,-1.4903,0;-8.0482,-.994,0;-8.0555,.006,0;-7.5592,.5096,0;-6.0482,-.9792,0;-6.5445,-1.4829,0;-6.0556,.0207,0;-6.0837,4.0268,0;-7.0837,4.0224,0;-6.5859,4.5246,0;-2.2335,2.0362,0;
Duplicates	CHEMBL5187341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187341.sdf