CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8980 (4027)

Formula C₂₂H₁₉F₃N₄O₂

MW 428.42

InChIKey ZETBBVYSBABLHL-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.6371

PSA 67.35

MR 112.892

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.06144

PM7_Total_Energy_ev -5691.10982

PM7_Electronic_Energy_ev -42603.53184

PM7_Dipole_Debye 10.22834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 420.31

PM7_COSMO_Volue_cubic_ang 470.46

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.845915454321292

OPENEYE_Name 5-methyl-~{N}-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trifluoromethyl)indoline-1-carboxamide

SMILES c1cc(c(nc1)C)Oc2ccc(cn2)NC(=O)N3c4cc(c(cc4CC3)C)C(F)(F)F

Canonical_SMILES O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nc1)Oc1cccnc1C

InChI 1/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)

AuxInfo 1/1/N:20,21,1,3,2,4,18,7,19,5,6,8,10,15,9,13,11,12,14,16,17,22,29,30,31,23,24,26,25,27,28/E:(23,24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;d5;s5;s6d10;d6s9;s2d8;s3;d14;s4;;s9;s18;s10;s15;s11;d7s15;s8d16;s12s17s19;s13s17;d17;s14s16;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:8.5829,6.0943,0;5.2678,3.6363,0;7.6029,5.8949,0;5.581,4.586,0;.868,-.4978,0;.868,1.5138,0;8.8991,7.0484,0;3.6184,4.1749,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;4.29,3.4269,0;6.936,6.64,0;7.2522,7.5942,0;4.9094,5.334,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-1.5143,-.8772,0;6.5852,8.3393,0;-.8675,1.5032,0;8.2353,7.8032,0;3.9248,5.1322,0;2.6938,1.3169,0;3.9809,2.4759,0;2.3337,3.0111,0;5.2226,6.2837,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;8.9147,5.7203,0;5.6019,3.2642,0;7.4457,5.4203,0;6.0704,4.6886,0;.8677,-.9978,0;.868,2.0138,0;9.3891,7.1481,0;3.1295,4.0702,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;6.9577,8.6728,0;6.2127,8.0058,0;6.2517,8.7118,0;4.3155,2.1043,0;

Duplicates ChEBI8980

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8980.sdf

Formula	C₂₂H₁₉F₃N₄O₂
MW	428.42
InChIKey	ZETBBVYSBABLHL-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.6371
PSA	67.35
MR	112.892
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.06144
PM7_Total_Energy_ev	-5691.10982
PM7_Electronic_Energy_ev	-42603.53184
PM7_Dipole_Debye	10.22834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	420.31
PM7_COSMO_Volue_cubic_ang	470.46
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.845915454321292
OPENEYE_Name	5-methyl-~{N}-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trifluoromethyl)indoline-1-carboxamide
SMILES	c1cc(c(nc1)C)Oc2ccc(cn2)NC(=O)N3c4cc(c(cc4CC3)C)C(F)(F)F
Canonical_SMILES	O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nc1)Oc1cccnc1C
InChI	1/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
AuxInfo	1/1/N:20,21,1,3,2,4,18,7,19,5,6,8,10,15,9,13,11,12,14,16,17,22,29,30,31,23,24,26,25,27,28/E:(23,24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;d5;s5;s6d10;d6s9;s2d8;s3;d14;s4;;s9;s18;s10;s15;s11;d7s15;s8d16;s12s17s19;s13s17;d17;s14s16;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:8.5829,6.0943,0;5.2678,3.6363,0;7.6029,5.8949,0;5.581,4.586,0;.868,-.4978,0;.868,1.5138,0;8.8991,7.0484,0;3.6184,4.1749,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;4.29,3.4269,0;6.936,6.64,0;7.2522,7.5942,0;4.9094,5.334,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-1.5143,-.8772,0;6.5852,8.3393,0;-.8675,1.5032,0;8.2353,7.8032,0;3.9248,5.1322,0;2.6938,1.3169,0;3.9809,2.4759,0;2.3337,3.0111,0;5.2226,6.2837,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;8.9147,5.7203,0;5.6019,3.2642,0;7.4457,5.4203,0;6.0704,4.6886,0;.8677,-.9978,0;.868,2.0138,0;9.3891,7.1481,0;3.1295,4.0702,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;6.9577,8.6728,0;6.2127,8.0058,0;6.2517,8.7118,0;4.3155,2.1043,0;
Duplicates	ChEBI8980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8980.sdf